MMsINC Database Search


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MMsINC code: MMs03349610

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1764 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.85905	SlogP: 4.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0432981	Sterimol/B1: 3.61078	Sterimol/B2: 3.72633	Sterimol/B3: 3.9696
Sterimol/B4: 6.02662	Sterimol/L: 19.2909

Surface and Volume Properties
Accessible surface: 613.442	Positive charged surface: 372.19	Negative charged surface: 241.251	Volume: 318.875
Hydrophobic surface: 541.447	Hydrophilic surface: 71.995

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.