MMsINC Database Search


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MMsINC code: MMs00092698

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(\N=C(\c1ccccc1)/c1ccncc1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H16N2O2/c1-15-6-5-9-18(14-15)20(23)24-22-19(16-7-3-2-4-8-16)17-10-12-21-13-11-17/h2-14H,1H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.446 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.9647	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0147226	Sterimol/B1: 2.74702	Sterimol/B2: 2.798	Sterimol/B3: 3.92568
Sterimol/B4: 7.4445	Sterimol/L: 16.7261

Surface and Volume Properties
Accessible surface: 570.885	Positive charged surface: 334.078	Negative charged surface: 236.807	Volume: 309.5
Hydrophobic surface: 503.409	Hydrophilic surface: 67.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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.