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MMsINC code: MMs01294828

Type: Ionized
Formula: C₁₇H₁₉N₄O₂-

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)N1CCCCCC1

InChI:

InChI=1/C17H20N4O2/c22-16(23)13-7-3-4-8-14(13)19-15-9-10-18-17(20-15)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-12H2,(H,22,23)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8162 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -3.93424	SlogP: 1.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0743972	Sterimol/B1: 3.17414	Sterimol/B2: 3.95753	Sterimol/B3: 5.12004
Sterimol/B4: 5.18218	Sterimol/L: 15.6493

Surface and Volume Properties
Accessible surface: 549.637	Positive charged surface: 377.193	Negative charged surface: 172.444	Volume: 300.5
Hydrophobic surface: 431.888	Hydrophilic surface: 117.749

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:

MMs01294827
ENAMINE-ZINC03172896