MMsINC Database Search


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MMsINC code: MMs00974297

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1cc2nc(Nc3ccccc3C)cc(c2cc1)C

InChI:

InChI=1/C17H16N2O/c1-11-5-3-4-6-15(11)18-17-9-12(2)14-8-7-13(20)10-16(14)19-17/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)=79.2644 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.17744	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0432604	Sterimol/B1: 2.54265	Sterimol/B2: 3.40701	Sterimol/B3: 3.95662
Sterimol/B4: 7.04271	Sterimol/L: 13.8498

Surface and Volume Properties
Accessible surface: 499.059	Positive charged surface: 295.628	Negative charged surface: 198.564	Volume: 265.375
Hydrophobic surface: 420.449	Hydrophilic surface: 78.61

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.