CHEMBLOCK-ZINC02559693

MMsINC code: MMs00532929

• Type: Tautomer
• Formula: C₆H₁₂N+
• SMILES: [NH2+]1C2CC(CC2)C1
• InChI: InChI=1/C6H11N/c1-2-6-3-5(1)4-7-6/h5-7H,1-4H2/p+1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=20.6009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -0.31241
• SlogP: -0.2679
• Reactive groups: 0

Topological Properties

• Globularity: 0.668598
• Sterimol/B1: 2.56119
• Sterimol/B2: 2.92009
• Sterimol/B3: 4.03829
• Sterimol/B4: 4.31426
• Sterimol/L: 7.31849

Surface and Volume Properties

• Accessible surface: 270.427
• Positive charged surface: 237.927
• Negative charged surface: 32.4997
• Volume: 111.875
• Hydrophobic surface: 216.487
• Hydrophilic surface: 53.94

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1