MMsINC Database Search


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

MMsINC code: MMs02075751

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4ccccc4)cc(CC1)c23

InChI:

InChI=1/C19H18N2O2/c22-17-9-8-15-12-16(11-14-7-4-10-21(17)18(14)15)20-19(23)13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5568 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.9024	SlogP: 3.16424	Reactive groups: 0

Topological Properties
Globularity: 0.0309016	Sterimol/B1: 3.16028	Sterimol/B2: 3.29293	Sterimol/B3: 4.52081
Sterimol/B4: 5.24207	Sterimol/L: 16.5322

Surface and Volume Properties
Accessible surface: 535.288	Positive charged surface: 340.652	Negative charged surface: 194.636	Volume: 296
Hydrophobic surface: 461.549	Hydrophilic surface: 73.739

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

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:

Ions/Tautomers related molecules: no related molecules available.