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MMsINC code: MMs03083497

Type: Ionized
Formula: C₁₉H₁₉N₂O₂-

SMILES:

O=C([O-])CCCCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C19H20N2O2/c22-18(23)12-2-1-7-13-20-19-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)19/h3-6,8-11H,1-2,7,12-13H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4581 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -4.36008	SlogP: 3.1102	Reactive groups: 0

Topological Properties
Globularity: 0.0356284	Sterimol/B1: 2.50462	Sterimol/B2: 2.92689	Sterimol/B3: 3.0369
Sterimol/B4: 9.8349	Sterimol/L: 17.1036

Surface and Volume Properties
Accessible surface: 581.847	Positive charged surface: 344.332	Negative charged surface: 228.367	Volume: 307.25
Hydrophobic surface: 439.104	Hydrophilic surface: 142.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03083496
PUBCHEM-ZINC03892263