MMsINC Database Search


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MMsINC code: MMs02714032

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCc1ncccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(21-14-16-10-6-7-13-20-16)18-12-5-4-11-17(18)15-8-2-1-3-9-15/h1-13H,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8341 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.62007	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.0690265	Sterimol/B1: 2.44925	Sterimol/B2: 3.42872	Sterimol/B3: 3.69082
Sterimol/B4: 8.73572	Sterimol/L: 15.4875

Surface and Volume Properties
Accessible surface: 552.842	Positive charged surface: 333.945	Negative charged surface: 216.541	Volume: 291.625
Hydrophobic surface: 515.576	Hydrophilic surface: 37.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.