MMsINC Database Search


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MMsINC code: MMs00091850

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.923 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.95161	SlogP: 3.74712	Reactive groups: 0

Topological Properties
Globularity: 0.0792007	Sterimol/B1: 3.02795	Sterimol/B2: 4.29096	Sterimol/B3: 4.64238
Sterimol/B4: 5.50473	Sterimol/L: 16.6757

Surface and Volume Properties
Accessible surface: 556.286	Positive charged surface: 314.874	Negative charged surface: 232.256	Volume: 303.25
Hydrophobic surface: 475.55	Hydrophilic surface: 80.736

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.