OAKWOOD-ZINC04290668

MMsINC code: MMs02551254

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH2+](C(CC)C)CC[NH2+]C
• InChI: InChI=1/C7H18N2/c1-4-7(2)9-6-5-8-3/h7-9H,4-6H2,1-3H3/p+2/t7-/m1/s1

Potential Energy
Epot(MMFF94)=43.8444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: 0.06817
• SlogP: -1.4585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728348
• Sterimol/B1: 2.0798
• Sterimol/B2: 2.66784
• Sterimol/B3: 3.05136
• Sterimol/B4: 5.79809
• Sterimol/L: 12.3025

Surface and Volume Properties

• Accessible surface: 383.921
• Positive charged surface: 339.542
• Negative charged surface: 44.3785
• Volume: 169.625
• Hydrophobic surface: 260.831
• Hydrophilic surface: 123.09

Pharmacophoric Properties

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