MMsINC Database Search


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MMsINC code: MMs00608936

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC(C(=O)NCc1cccnc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-19(22-15-16-8-7-13-21-14-16)20(24,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,24H,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.345 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.60613	SlogP: 3.2118	Reactive groups: 0

Topological Properties
Globularity: 0.137416	Sterimol/B1: 2.43754	Sterimol/B2: 3.32074	Sterimol/B3: 4.34324
Sterimol/B4: 8.78754	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 578.743	Positive charged surface: 355.693	Negative charged surface: 223.05	Volume: 314.75
Hydrophobic surface: 510.203	Hydrophilic surface: 68.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.