MMsINC Database Search


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MMsINC code: MMs00764060

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(C(=O)N1CCc2c(C1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2/c22-18(16-11-20-17-8-4-3-7-15(16)17)19(23)21-10-9-13-5-1-2-6-14(13)12-21/h1-8,11,20H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6081 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.99804	SlogP: 3.20187	Reactive groups: 0

Topological Properties
Globularity: 0.0440558	Sterimol/B1: 2.097	Sterimol/B2: 3.52591	Sterimol/B3: 4.59542
Sterimol/B4: 5.82082	Sterimol/L: 16.2798

Surface and Volume Properties
Accessible surface: 538.731	Positive charged surface: 312.125	Negative charged surface: 221.166	Volume: 291
Hydrophobic surface: 443.361	Hydrophilic surface: 95.37

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.