ASINEX-ZINC04992570

MMsINC code: MMs00424657

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH2+]1CC(CCC1)(C)C
• InChI: InChI=1/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=13.9075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.49078
• SlogP: 0.3698
• Reactive groups: 0

Topological Properties

• Globularity: 0.410594
• Sterimol/B1: 2.11162
• Sterimol/B2: 3.64051
• Sterimol/B3: 3.67014
• Sterimol/B4: 4.84915
• Sterimol/L: 8.8473

Surface and Volume Properties

• Accessible surface: 307.422
• Positive charged surface: 263.874
• Negative charged surface: 43.5479
• Volume: 140.25
• Hydrophobic surface: 227.146
• Hydrophilic surface: 80.276

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