MolName : [1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]-morpholin-4-ylmethanone |
MolecularFormula : C23H19N3O4 |
Smiles : O=C(c1nc(-c(cc2)cc3c2OCO3)c2[nH]c(cccc3)c3c2c1)N1CCOCC1 |
InChI : InChI=1S/C23H19N3O4/c27-23(26-7-9-28-10-8-26)18-12-16-15-3-1-2-4-17(15)24-22(16)21(25-18)14-5-6-19-20(11-14)30-13-29-19/h1-6,11-12,24H,7-10,13H2 |
InChIK : LNXCZMVTWSBRLS-UHFFFAOYSA-N |
TotalMolweight : 401.421 |
Molweight : 401.421 |
MonoisotopicMass : 401.137557 |
CLogP : 3.6049 |
CLogS : -5.07 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 290.4 |
Relative PSA : 0.24638 |
PolarSurfaceArea : 76.68 |
Druglikeness : 2.878 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 19 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |