MMsINC Database Search


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MMsINC code: MMs00095795

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C15H14N2O/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6758 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.62796	SlogP: 3.5608	Reactive groups: 0

Topological Properties
Globularity: 0.00580897	Sterimol/B1: 2.37543	Sterimol/B2: 2.51509	Sterimol/B3: 2.68787
Sterimol/B4: 5.2261	Sterimol/L: 15.8148

Surface and Volume Properties
Accessible surface: 479.323	Positive charged surface: 320.409	Negative charged surface: 158.914	Volume: 240
Hydrophobic surface: 440.819	Hydrophilic surface: 38.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.