MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC03885954

MMsINC code: MMs01527609

Type: Ionized
Formula: C₂₄H₂₃N₂O₂-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C24H24N2O2/c1-15-12-17(14-16-8-10-18(11-9-16)26(2)3)23-20(13-15)22(24(27)28)19-6-4-5-7-21(19)25-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)/p-1/b17-14+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1824 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.46 g/mol	logS: -5.6367	SlogP: 3.78717	Reactive groups: 0

Topological Properties
Globularity: 0.0531419	Sterimol/B1: 2.19249	Sterimol/B2: 3.45454	Sterimol/B3: 3.84358
Sterimol/B4: 9.87809	Sterimol/L: 18.3398

Surface and Volume Properties
Accessible surface: 650.914	Positive charged surface: 423.68	Negative charged surface: 222.071	Volume: 375
Hydrophobic surface: 542.086	Hydrophilic surface: 108.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01527608
ENAMINE-ZINC03885954