PUBCHEM-ZINC02009340

MMsINC code: MMs02848216

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH2+](CCCCCC)C
• InChI: InChI=1/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.0642382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.40773
• SlogP: 0.7599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485273
• Sterimol/B1: 2.30014
• Sterimol/B2: 2.38732
• Sterimol/B3: 2.3882
• Sterimol/B4: 2.95005
• Sterimol/L: 13.4297

Surface and Volume Properties

• Accessible surface: 366.172
• Positive charged surface: 328.556
• Negative charged surface: 37.6157
• Volume: 152.625
• Hydrophobic surface: 282.753
• Hydrophilic surface: 83.419

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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