NCID-ZINC04744219

MMsINC code: MMs02399857

• Type: Neutral
• Formula: C₉H₂₀N+
• SMILES: [NH2+]1CCC(CC1)(CCC)C
• InChI: InChI=1/C9H19N/c1-3-4-9(2)5-7-10-8-6-9/h10H,3-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=16.4326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -2.14812
• SlogP: 1.15
• Reactive groups: 0

Topological Properties

• Globularity: 0.205361
• Sterimol/B1: 2.65391
• Sterimol/B2: 3.78037
• Sterimol/B3: 3.87768
• Sterimol/B4: 4.19267
• Sterimol/L: 11.204

Surface and Volume Properties

• Accessible surface: 358.663
• Positive charged surface: 309.883
• Negative charged surface: 48.7804
• Volume: 174.625
• Hydrophobic surface: 270.135
• Hydrophilic surface: 88.528

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