PUBCHEM-ZINC02015010

MMsINC code: MMs02851490

• Type: Ionized
• Formula: C₁₀H₁₇N₂+
• SMILES: [NH2+](CCNc1ccccc1)CC
• InChI: InChI=1/C10H16N2/c1-2-11-8-9-12-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=40.2352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.26 g/mol
• logS: -1.2511
• SlogP: 0.6818
• Reactive groups: 0

Topological Properties

• Globularity: 0.02058
• Sterimol/B1: 2.38119
• Sterimol/B2: 2.3839
• Sterimol/B3: 3.4943
• Sterimol/B4: 4.30265
• Sterimol/L: 15.0762

Surface and Volume Properties

• Accessible surface: 421.136
• Positive charged surface: 307.587
• Negative charged surface: 113.549
• Volume: 193
• Hydrophobic surface: 340.83
• Hydrophilic surface: 80.306

Pharmacophoric Properties

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