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MMsINC code: MMs03345579

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O1CCOc2c1cc(Nc1nc(nc3c1cccc3)CC[NH+](C)C)cc2

InChI:

InChI=1/C20H22N4O2/c1-24(2)10-9-19-22-16-6-4-3-5-15(16)20(23-19)21-14-7-8-17-18(13-14)26-12-11-25-17/h3-8,13H,9-12H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6635 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.05595	SlogP: 1.83157	Reactive groups: 0

Topological Properties
Globularity: 0.0889109	Sterimol/B1: 2.64714	Sterimol/B2: 2.77529	Sterimol/B3: 4.63806
Sterimol/B4: 10.9145	Sterimol/L: 15.2475

Surface and Volume Properties
Accessible surface: 643.42	Positive charged surface: 483.65	Negative charged surface: 153.999	Volume: 349.5
Hydrophobic surface: 524.375	Hydrophilic surface: 119.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs03345578
PUBCHEM-ZINC05680151