MMsINC Database Search


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MMsINC code: MMs00588860

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C17H16N2O/c1-11-4-3-5-15-16(10-12(2)18-17(11)15)19-13-6-8-14(20)9-7-13/h3-10,20H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4647 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.70565	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0368155	Sterimol/B1: 2.95289	Sterimol/B2: 3.00471	Sterimol/B3: 4.64661
Sterimol/B4: 5.81293	Sterimol/L: 15.2612

Surface and Volume Properties
Accessible surface: 500.683	Positive charged surface: 304.432	Negative charged surface: 191.35	Volume: 265.625
Hydrophobic surface: 428.367	Hydrophilic surface: 72.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.