NCID-ZINC01576547

MMsINC code: MMs02235105

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

Potential Energy
Epot(MMFF94)=1.94814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.06215
• SlogP: 1.5385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464266
• Sterimol/B1: 2.75364
• Sterimol/B2: 3.12363
• Sterimol/B3: 3.21213
• Sterimol/B4: 3.86329
• Sterimol/L: 14.7097

Surface and Volume Properties

• Accessible surface: 420.495
• Positive charged surface: 342.712
• Negative charged surface: 77.7831
• Volume: 188.875
• Hydrophobic surface: 333.012
• Hydrophilic surface: 87.483

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