MMsINC Database Search


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MMsINC code: MMs02046004

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(n1nc(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-14-12-13-20(19-14)18(21)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2913 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.88746	SlogP: 3.66382	Reactive groups: 0

Topological Properties
Globularity: 0.218749	Sterimol/B1: 2.82221	Sterimol/B2: 3.32982	Sterimol/B3: 5.03902
Sterimol/B4: 7.1241	Sterimol/L: 14.2349

Surface and Volume Properties
Accessible surface: 525.37	Positive charged surface: 292.751	Negative charged surface: 232.619	Volume: 278.125
Hydrophobic surface: 479.654	Hydrophilic surface: 45.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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.