APOLLO-ZINC03875733

MMsINC code: MMs00056193

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH2+]1CC(CCC1C)CC
• InChI: InChI=1/C8H17N/c1-3-8-5-4-7(2)9-6-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=8.93561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.13144
• SlogP: 0.7583
• Reactive groups: 0

Topological Properties

• Globularity: 0.195571
• Sterimol/B1: 3.02398
• Sterimol/B2: 3.20365
• Sterimol/B3: 3.2701
• Sterimol/B4: 4.3067
• Sterimol/L: 10.6205

Surface and Volume Properties

• Accessible surface: 340.091
• Positive charged surface: 286.65
• Negative charged surface: 53.4408
• Volume: 157.625
• Hydrophobic surface: 263.796
• Hydrophilic surface: 76.295

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