NCID-ZINC01609654

MMsINC code: MMs02260711

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH+]1(C2CC(CC2)C1)C
• InChI: InChI=1/C7H13N/c1-8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=26.8704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -0.44336
• SlogP: -0.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.485336
• Sterimol/B1: 3.19863
• Sterimol/B2: 3.31545
• Sterimol/B3: 3.64628
• Sterimol/B4: 4.15168
• Sterimol/L: 8.38492

Surface and Volume Properties

• Accessible surface: 296.293
• Positive charged surface: 262.754
• Negative charged surface: 33.5383
• Volume: 131.625
• Hydrophobic surface: 252.454
• Hydrophilic surface: 43.839

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1