NCID-ZINC01649043

MMsINC code: MMs02289071

• Type: Tautomer
• Formula: C₈H₁₅N₂+
• SMILES: [NH2+](CCn1cccc1)CC
• InChI: InChI=1/C8H14N2/c1-2-9-5-8-10-6-3-4-7-10/h3-4,6-7,9H,2,5,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=10.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.222 g/mol
• logS: 0.20813
• SlogP: 0.3378
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719004
• Sterimol/B1: 2.77924
• Sterimol/B2: 3.0761
• Sterimol/B3: 3.59826
• Sterimol/B4: 3.60331
• Sterimol/L: 12.7286

Surface and Volume Properties

• Accessible surface: 373.742
• Positive charged surface: 267.903
• Negative charged surface: 105.839
• Volume: 163.25
• Hydrophobic surface: 276.182
• Hydrophilic surface: 97.56

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