MMsINC Database Search


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MMsINC code: MMs03088287

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCc1ccccc1)\C=C\c1cc2c(nc1)cccc2

InChI:

InChI=1/C19H16N2O/c22-19(21-13-15-6-2-1-3-7-15)11-10-16-12-17-8-4-5-9-18(17)20-14-16/h1-12,14H,13H2,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2307 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.39327	SlogP: 3.8308	Reactive groups: 0

Topological Properties
Globularity: 0.0266745	Sterimol/B1: 3.06818	Sterimol/B2: 3.61718	Sterimol/B3: 3.6182
Sterimol/B4: 5.58894	Sterimol/L: 18.9772

Surface and Volume Properties
Accessible surface: 567.673	Positive charged surface: 320.28	Negative charged surface: 241.704	Volume: 291.125
Hydrophobic surface: 490.294	Hydrophilic surface: 77.379

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.