MMsINC Database Search


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MMsINC code: MMs00413146

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(C(Nc1ncccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(16-11-5-2-6-12-16)18(15-9-3-1-4-10-15)21-17-13-7-8-14-20-17/h1-14,18H,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0016 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.10161	SlogP: 4.2132	Reactive groups: 0

Topological Properties
Globularity: 0.208883	Sterimol/B1: 2.5607	Sterimol/B2: 4.02164	Sterimol/B3: 4.19541
Sterimol/B4: 7.55534	Sterimol/L: 14.5764

Surface and Volume Properties
Accessible surface: 536.498	Positive charged surface: 299.195	Negative charged surface: 237.304	Volume: 291.125
Hydrophobic surface: 474.35	Hydrophilic surface: 62.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.