MMsINC Database Search


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MMsINC code: MMs01415402

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc(ccc1)C#N

InChI:

InChI=1/C21H16N2O/c22-15-16-8-7-13-19(14-16)21(24)23-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,20H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8101 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.41774	SlogP: 4.17318	Reactive groups: 0

Topological Properties
Globularity: 0.159929	Sterimol/B1: 2.39051	Sterimol/B2: 3.25448	Sterimol/B3: 5.01271
Sterimol/B4: 8.98708	Sterimol/L: 15.3214

Surface and Volume Properties
Accessible surface: 584.263	Positive charged surface: 291.834	Negative charged surface: 292.428	Volume: 316.25
Hydrophobic surface: 475.412	Hydrophilic surface: 108.851

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

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Ions/Tautomers related molecules: no related molecules available.