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MMsINC code: MMs02796157

Type: Ionized
Formula: C₁₉H₁₉N₄O₂-

SMILES:

O=C([O-])c1cc2ncnc(Nc3ccc(N(CC)CC)cc3)c2cc1

InChI:

InChI=1/C19H20N4O2/c1-3-23(4-2)15-8-6-14(7-9-15)22-18-16-10-5-13(19(24)25)11-17(16)20-12-21-18/h5-12H,3-4H2,1-2H3,(H,24,25)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9845 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -4.87768	SlogP: 2.5831	Reactive groups: 0

Topological Properties
Globularity: 0.0298531	Sterimol/B1: 2.21185	Sterimol/B2: 2.75938	Sterimol/B3: 3.64919
Sterimol/B4: 7.56245	Sterimol/L: 18.0328

Surface and Volume Properties
Accessible surface: 597.876	Positive charged surface: 363.166	Negative charged surface: 229.469	Volume: 326.5
Hydrophobic surface: 378.796	Hydrophilic surface: 219.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02796156
PUBCHEM-ZINC01293279