NCID-ZINC01562241

MMsINC code: MMs02224241

• Type: Tautomer
• Formula: C₉H₂₂N+
• SMILES: [NH2+](C(CCCCCC)C)C
• InChI: InChI=1/C9H21N/c1-4-5-6-7-8-9(2)10-3/h9-10H,4-8H2,1-3H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=4.34051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.25016
• SlogP: 1.5385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507997
• Sterimol/B1: 2.77176
• Sterimol/B2: 2.88079
• Sterimol/B3: 3.45378
• Sterimol/B4: 4.42512
• Sterimol/L: 13.9095

Surface and Volume Properties

• Accessible surface: 418.015
• Positive charged surface: 359.284
• Negative charged surface: 58.7303
• Volume: 190
• Hydrophobic surface: 330.634
• Hydrophilic surface: 87.381

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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