MMsINC Database Search


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MMsINC code: MMs00593938

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h2-9,11-12,20H,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1606 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.38121	SlogP: 3.39507	Reactive groups: 0

Topological Properties
Globularity: 0.133761	Sterimol/B1: 2.12981	Sterimol/B2: 3.43122	Sterimol/B3: 4.21985
Sterimol/B4: 8.17287	Sterimol/L: 14.5716

Surface and Volume Properties
Accessible surface: 524.503	Positive charged surface: 293.634	Negative charged surface: 227.967	Volume: 293.625
Hydrophobic surface: 408.504	Hydrophilic surface: 115.999

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.