NCID-ZINC02022337

MMsINC code: MMs02377712

• Type: Neutral
• Formula: C₉H₁₈N+
• SMILES: [NH+](CC#CCC)(CC)CC
• InChI: InChI=1/C9H17N/c1-4-7-8-9-10(5-2)6-3/h4-6,9H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=1.47754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.25 g/mol
• logS: -1.88273
• SlogP: 0.324508
• Reactive groups: 0

Topological Properties

• Globularity: 0.147829
• Sterimol/B1: 2.61018
• Sterimol/B2: 3.84118
• Sterimol/B3: 4.11575
• Sterimol/B4: 4.401
• Sterimol/L: 12.3387

Surface and Volume Properties

• Accessible surface: 394.165
• Positive charged surface: 303.721
• Negative charged surface: 90.4447
• Volume: 179.875
• Hydrophobic surface: 275.795
• Hydrophilic surface: 118.37

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