NCID-ZINC01663833

MMsINC code: MMs02300153

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH2+](CCCC)CCC[NH3+]
• InChI: InChI=1/C7H18N2/c1-2-3-6-9-7-4-5-8/h9H,2-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=12.2128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: -0.24603
• SlogP: -1.0181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396149
• Sterimol/B1: 2.12764
• Sterimol/B2: 2.37991
• Sterimol/B3: 2.38602
• Sterimol/B4: 3.18565
• Sterimol/L: 14.5042

Surface and Volume Properties

• Accessible surface: 396.038
• Positive charged surface: 362.039
• Negative charged surface: 33.9993
• Volume: 167.375
• Hydrophobic surface: 261.002
• Hydrophilic surface: 135.036

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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