NCID-ZINC01568908

MMsINC code: MMs02229631

• Type: Neutral
• Formula: C₆H₁₂N+
• SMILES: [NH3+]CC(C)=C=CC
• InChI: InChI=1/C6H11N/c1-3-4-6(2)5-7/h3H,5,7H2,1-2H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-5.51288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -0.30149
• SlogP: 0.3496
• Reactive groups: 0

Topological Properties

• Globularity: 0.133043
• Sterimol/B1: 2.46423
• Sterimol/B2: 3.48198
• Sterimol/B3: 3.9609
• Sterimol/B4: 4.24875
• Sterimol/L: 8.99719

Surface and Volume Properties

• Accessible surface: 316.322
• Positive charged surface: 245.335
• Negative charged surface: 70.9876
• Volume: 124.5
• Hydrophobic surface: 228.089
• Hydrophilic surface: 88.233

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