MMsINC Database Search


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MMsINC code: MMs02349896

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CNC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0059 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.65681	SlogP: 3.6706	Reactive groups: 0

Topological Properties
Globularity: 0.125901	Sterimol/B1: 3.2435	Sterimol/B2: 4.11944	Sterimol/B3: 4.66754
Sterimol/B4: 5.91642	Sterimol/L: 16.1851

Surface and Volume Properties
Accessible surface: 561.07	Positive charged surface: 346.021	Negative charged surface: 215.05	Volume: 318.375
Hydrophobic surface: 493.26	Hydrophilic surface: 67.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.