CHEMDIV-ZINC02719659

MMsINC code: MMs00885899

• Type: Neutral
• Formula: C₁₈H₂₅N₆+
• SMILES: [nH+]1c2ncnc(NCCCN(CCCC)c3ccccc3)c2[nH]c1
• InChI: InChI=1/C18H24N6/c1-2-3-11-24(15-8-5-4-6-9-15)12-7-10-19-17-16-18(21-13-20-16)23-14-22-17/h4-6,8-9,13-14H,2-3,7,10-12H2,1H3,(H2,19,20,21,22,23)/p+1

Potential Energy
Epot(MMFF94)=34.0279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.44 g/mol
• logS: -4.52299
• SlogP: 2.8807
• Reactive groups: 0

Topological Properties

• Globularity: 0.130209
• Sterimol/B1: 2.30021
• Sterimol/B2: 3.80669
• Sterimol/B3: 5.62757
• Sterimol/B4: 10.3109
• Sterimol/L: 15.8222

Surface and Volume Properties

• Accessible surface: 635.31
• Positive charged surface: 493.845
• Negative charged surface: 141.466
• Volume: 338.25
• Hydrophobic surface: 406.731
• Hydrophilic surface: 228.579

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