OAKWOOD-ZINC04290674

MMsINC code: MMs02551269

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH2+](CC[NH2+]CC)C1CC1
• InChI: InChI=1/C7H16N2/c1-2-8-5-6-9-7-3-4-7/h7-9H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=43.8762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.04477
• SlogP: -1.7045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603253
• Sterimol/B1: 2.89424
• Sterimol/B2: 3.01872
• Sterimol/B3: 3.0501
• Sterimol/B4: 3.37661
• Sterimol/L: 13.5146

Surface and Volume Properties

• Accessible surface: 377.984
• Positive charged surface: 316.126
• Negative charged surface: 61.8581
• Volume: 161.75
• Hydrophobic surface: 244.515
• Hydrophilic surface: 133.469

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