PUBCHEM-ZINC06855751

MMsINC code: MMs03875643

• Type: Ionized
• Formula: C₉H₂₁N₃+2
• SMILES: [NH3+]CCN1CC[NH+](CC1)CC=C
• InChI: InChI=1/C9H19N3/c1-2-4-11-6-8-12(5-3-10)9-7-11/h2H,1,3-10H2/p+2

Potential Energy
Epot(MMFF94)=56.1485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.288 g/mol
• logS: 0.32603
• SlogP: -2.3852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712961
• Sterimol/B1: 2.097
• Sterimol/B2: 2.76683
• Sterimol/B3: 4.12375
• Sterimol/B4: 4.48297
• Sterimol/L: 13.9519

Surface and Volume Properties

• Accessible surface: 421.78
• Positive charged surface: 372.922
• Negative charged surface: 48.8579
• Volume: 202.375
• Hydrophobic surface: 268.145
• Hydrophilic surface: 153.635

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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