CHEMDIV-ZINC02719642

MMsINC code: MMs00885881

• Type: Neutral
• Formula: C₁₇H₂₃N₆+
• SMILES: [nH+]1c2ncnc(NCCCN(CC)c3cc(ccc3)C)c2[nH]c1
• InChI: InChI=1/C17H22N6/c1-3-23(14-7-4-6-13(2)10-14)9-5-8-18-16-15-17(20-11-19-15)22-12-21-16/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H2,18,19,20,21,22)/p+1

Potential Energy
Epot(MMFF94)=37.1007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.413 g/mol
• logS: -4.27992
• SlogP: 2.40892
• Reactive groups: 0

Topological Properties

• Globularity: 0.107198
• Sterimol/B1: 2.06288
• Sterimol/B2: 2.48711
• Sterimol/B3: 6.02286
• Sterimol/B4: 7.14705
• Sterimol/L: 17.345

Surface and Volume Properties

• Accessible surface: 604.105
• Positive charged surface: 469.366
• Negative charged surface: 134.739
• Volume: 321.25
• Hydrophobic surface: 380.325
• Hydrophilic surface: 223.78

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 3
• 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