MMsINC Database Search


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

MMsINC code: MMs01972826

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(cc2)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O2/c1-12-5-7-13(8-6-12)19(23)21-11-14-9-10-17-18-15(14)3-2-4-16(18)20(24)22-17/h2-10H,11H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2437 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.9752	SlogP: 3.91032	Reactive groups: 0

Topological Properties
Globularity: 0.107896	Sterimol/B1: 2.81697	Sterimol/B2: 3.12452	Sterimol/B3: 5.26651
Sterimol/B4: 5.89286	Sterimol/L: 16.8039

Surface and Volume Properties
Accessible surface: 561.093	Positive charged surface: 311.918	Negative charged surface: 240.683	Volume: 304
Hydrophobic surface: 434.24	Hydrophilic surface: 126.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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.