MMsINC Database Search


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MMsINC code: MMs00605520

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccccc1Nc1ccccc1)C

InChI:

InChI=1/C14H14N2O/c1-11(17)15-13-9-5-6-10-14(13)16-12-7-3-2-4-8-12/h2-10,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.21465	SlogP: 3.3886	Reactive groups: 0

Topological Properties
Globularity: 0.0447862	Sterimol/B1: 2.35284	Sterimol/B2: 2.68482	Sterimol/B3: 3.089
Sterimol/B4: 7.30798	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 456.496	Positive charged surface: 268.154	Negative charged surface: 188.342	Volume: 228.625
Hydrophobic surface: 400.87	Hydrophilic surface: 55.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.