MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03372375

Type: Ionized
Formula: C₁₉H₁₇N₄O₂-

SMILES:

O=C([O-])c1cc2ncnc(Nc3ccc(N4CCCC4)cc3)c2cc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)13-3-8-16-17(11-13)20-12-21-18(16)22-14-4-6-15(7-5-14)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(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)=65.9997 kcal/mol

Physical Properties
Molecular Weight: 333.371 g/mol	logS: -4.77564	SlogP: 2.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0309631	Sterimol/B1: 3.0602	Sterimol/B2: 3.46782	Sterimol/B3: 4.34155
Sterimol/B4: 4.86524	Sterimol/L: 19.1936

Surface and Volume Properties
Accessible surface: 585.559	Positive charged surface: 363.453	Negative charged surface: 217.048	Volume: 316.75
Hydrophobic surface: 410.052	Hydrophilic surface: 175.507

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:

MMs03372374
PUBCHEM-ZINC05757154