CHEMDIV-ZINC04310119

MMsINC code: MMs00933355

• Type: Neutral
• Formula: C₁₉H₂₈N₆+2
• SMILES: [NH+]=1C[NH+](CNC=1Nc1nc(c2c(n1)cccc2)C)C1CCCCC1C
• InChI: InChI=1/C19H26N6/c1-13-7-3-6-10-17(13)25-11-20-18(21-12-25)24-19-22-14(2)15-8-4-5-9-16(15)23-19/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,22,23,24)/p+2/t13-,17+/m0/s1

Potential Energy
Epot(MMFF94)=-120.513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.475 g/mol
• logS: -4.26949
• SlogP: -0.23148
• Reactive groups: 0

Topological Properties

• Globularity: 0.0372868
• Sterimol/B1: 2.97915
• Sterimol/B2: 2.99455
• Sterimol/B3: 4.11974
• Sterimol/B4: 7.37921
• Sterimol/L: 17.3767

Surface and Volume Properties

• Accessible surface: 607.367
• Positive charged surface: 457.099
• Negative charged surface: 145.431
• Volume: 348.25
• Hydrophobic surface: 479.692
• Hydrophilic surface: 127.675

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 4
• 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