MMsINC Database Search


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MMsINC code: MMs01233224

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c1-12-18(14-9-5-6-10-16(14)20-12)15-11-17(22)21(19(15)23)13-7-3-2-4-8-13/h2-10,15,20H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1487 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.20627	SlogP: 3.52342	Reactive groups: 0

Topological Properties
Globularity: 0.0950643	Sterimol/B1: 2.49552	Sterimol/B2: 3.57004	Sterimol/B3: 4.04485
Sterimol/B4: 6.02943	Sterimol/L: 16.1608

Surface and Volume Properties
Accessible surface: 524.088	Positive charged surface: 274.576	Negative charged surface: 244.515	Volume: 293
Hydrophobic surface: 431.775	Hydrophilic surface: 92.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.