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MMsINC code: MMs02121986

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2\C=C(/C(=O)c2ccccc2)\C#N)cc1

InChI:

InChI=1/C19H14N2O2/c1-23-16-7-8-18-17(10-16)15(12-21-18)9-14(11-20)19(22)13-5-3-2-4-6-13/h2-10,12,21H,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.836 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.69075	SlogP: 3.96638	Reactive groups: 1

Topological Properties
Globularity: 0.0475686	Sterimol/B1: 3.80474	Sterimol/B2: 4.06965	Sterimol/B3: 4.73882
Sterimol/B4: 5.78997	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 541.857	Positive charged surface: 297.984	Negative charged surface: 238.425	Volume: 293
Hydrophobic surface: 398.503	Hydrophilic surface: 143.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.