MMsINC Database Search


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MMsINC code: MMs03161575

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccccc1NC(=O)C

InChI:

InChI=1/C19H16N2O2/c1-13(22)20-17-7-3-2-5-14(17)9-11-16-12-10-15-6-4-8-18(23)19(15)21-16/h2-12,23H,1H3,(H,20,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.741 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.22112	SlogP: 4.0692	Reactive groups: 0

Topological Properties
Globularity: 0.00900721	Sterimol/B1: 2.1124	Sterimol/B2: 2.24527	Sterimol/B3: 2.70881
Sterimol/B4: 8.895	Sterimol/L: 15.901

Surface and Volume Properties
Accessible surface: 556.244	Positive charged surface: 311.303	Negative charged surface: 239.348	Volume: 298.875
Hydrophobic surface: 455.088	Hydrophilic surface: 101.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.