MMsINC Database Search


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MMsINC code: MMs00432021

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C/1NC(=N\C\1=C\C=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O/c1-14-10-12-16(13-11-14)18-20-17(19(22)21-18)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3,(H,20,21,22)/b8-5+,17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0991 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.79439	SlogP: 3.46872	Reactive groups: 0

Topological Properties
Globularity: 0.00212733	Sterimol/B1: 2.10298	Sterimol/B2: 2.51212	Sterimol/B3: 2.56204
Sterimol/B4: 8.6182	Sterimol/L: 17.7316

Surface and Volume Properties
Accessible surface: 572.539	Positive charged surface: 299.916	Negative charged surface: 272.624	Volume: 293.25
Hydrophobic surface: 483.573	Hydrophilic surface: 88.966

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.