OAKWOOD-ZINC04298894

MMsINC code: MMs02552471

• Type: Neutral
• Formula: C₈H₁₈N₃+
• SMILES: [NH2+]=C(NC1CCCCCC1)N
• InChI: InChI=1/C8H17N3/c9-8(10)11-7-5-3-1-2-4-6-7/h7H,1-6H2,(H4,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-52.9769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.253 g/mol
• logS: -1.87305
• SlogP: -0.6274
• Reactive groups: 0

Topological Properties

• Globularity: 0.115088
• Sterimol/B1: 2.81371
• Sterimol/B2: 3.12063
• Sterimol/B3: 3.46126
• Sterimol/B4: 4.7403
• Sterimol/L: 11.5753

Surface and Volume Properties

• Accessible surface: 372.168
• Positive charged surface: 317.177
• Negative charged surface: 54.9918
• Volume: 173.5
• Hydrophobic surface: 234.464
• Hydrophilic surface: 137.704

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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