NCID-ZINC01648180

MMsINC code: MMs02288440

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH2+]1CCC(CC1C)C
• InChI: InChI=1/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=7.96202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.92967
• SlogP: 0.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.274921
• Sterimol/B1: 2.40675
• Sterimol/B2: 2.57886
• Sterimol/B3: 3.87659
• Sterimol/B4: 5.38586
• Sterimol/L: 9.18178

Surface and Volume Properties

• Accessible surface: 313.915
• Positive charged surface: 262.983
• Negative charged surface: 50.9321
• Volume: 139.5
• Hydrophobic surface: 236.452
• Hydrophilic surface: 77.463

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