MMsINC Database Search


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MMsINC code: MMs00198294

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)\C=C\c1ccccc1

InChI:

InChI=1/C19H16N2O/c1-14-13-18(16-9-5-6-10-17(16)20-14)21-19(22)12-11-15-7-3-2-4-8-15/h2-13H,1H3,(H,20,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.156 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.76262	SlogP: 4.19512	Reactive groups: 0

Topological Properties
Globularity: 0.0109368	Sterimol/B1: 2.03812	Sterimol/B2: 2.53457	Sterimol/B3: 2.93902
Sterimol/B4: 8.9133	Sterimol/L: 17.2194

Surface and Volume Properties
Accessible surface: 551.723	Positive charged surface: 302.198	Negative charged surface: 244.688	Volume: 291.125
Hydrophobic surface: 495.989	Hydrophilic surface: 55.734

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.