MMsINC Database Search


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MMsINC code: MMs02819202

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H18N2O/c1-20-13-15(16-9-5-6-10-17(16)20)11-18(21)19-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1192 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.54429	SlogP: 3.66277	Reactive groups: 0

Topological Properties
Globularity: 0.0324825	Sterimol/B1: 2.38067	Sterimol/B2: 2.89716	Sterimol/B3: 3.53669
Sterimol/B4: 7.65792	Sterimol/L: 16.7264

Surface and Volume Properties
Accessible surface: 557.269	Positive charged surface: 354.197	Negative charged surface: 199.706	Volume: 286.125
Hydrophobic surface: 498.355	Hydrophilic surface: 58.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.