ACDBLOCKS-ZINC03732336

MMsINC code: MMs00001491

• Type: Neutral
• Formula: C₉H₂₀N+
• SMILES: [NH2+]1CCCC1C(CC)CC
• InChI: InChI=1/C9H19N/c1-3-8(4-2)9-6-5-7-10-9/h8-10H,3-7H2,1-2H3/p+1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=13.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -1.64666
• SlogP: 1.1484
• Reactive groups: 0

Topological Properties

• Globularity: 0.152226
• Sterimol/B1: 2.30731
• Sterimol/B2: 2.79632
• Sterimol/B3: 3.13647
• Sterimol/B4: 5.85175
• Sterimol/L: 10.3524

Surface and Volume Properties

• Accessible surface: 363.462
• Positive charged surface: 301.066
• Negative charged surface: 62.396
• Volume: 176.25
• Hydrophobic surface: 286.39
• Hydrophilic surface: 77.072

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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