NCID-ZINC01598242

MMsINC code: MMs02251861

• Type: Neutral
• Formula: C₇H₁₃N₂+
• SMILES: [NH+](Cc1[nH]ccc1)(C)C
• InChI: InChI=1/C7H12N2/c1-9(2)6-7-4-3-5-8-7/h3-5,8H,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=3.25781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.195 g/mol
• logS: 0.17192
• SlogP: -0.0744
• Reactive groups: 0

Topological Properties

• Globularity: 0.163925
• Sterimol/B1: 2.82075
• Sterimol/B2: 3.08609
• Sterimol/B3: 3.49529
• Sterimol/B4: 3.95777
• Sterimol/L: 10.317

Surface and Volume Properties

• Accessible surface: 335.275
• Positive charged surface: 266.594
• Negative charged surface: 68.6813
• Volume: 145.625
• Hydrophobic surface: 224.844
• Hydrophilic surface: 110.431

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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