PUBCHEM-ZINC05141669

MMsINC code: MMs03213318

• Type: Ionized
• Formula: C₁₉H₂₈N₄O₂+2
• SMILES: O=C(NC(=O)C([NH3+])CCCC[NH3+])C(Nc1cc2c(cc1)cccc2)C
• InChI: InChI=1/C19H26N4O2/c1-13(18(24)23-19(25)17(21)8-4-5-11-20)22-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17,22H,4-5,8,11,20-21H2,1H3,(H,23,24,25)/p+2/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=85.2983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.459 g/mol
• logS: -3.88556
• SlogP: 0.3057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361941
• Sterimol/B1: 2.62776
• Sterimol/B2: 2.8987
• Sterimol/B3: 4.35917
• Sterimol/B4: 6.24843
• Sterimol/L: 21.6328

Surface and Volume Properties

• Accessible surface: 662.8
• Positive charged surface: 470.353
• Negative charged surface: 183.395
• Volume: 356.875
• Hydrophobic surface: 425.539
• Hydrophilic surface: 237.261

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1