OAKWOOD-ZINC04290706

MMsINC code: MMs02551325

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH2+](C(C)(C)C)CC[NH2+]C
• InChI: InChI=1/C7H18N2/c1-7(2,3)9-6-5-8-4/h8-9H,5-6H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=52.4914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: -0.05727
• SlogP: -1.4585
• Reactive groups: 0

Topological Properties

• Globularity: 0.131822
• Sterimol/B1: 2.37852
• Sterimol/B2: 2.41607
• Sterimol/B3: 4.13332
• Sterimol/B4: 4.92702
• Sterimol/L: 12.1761

Surface and Volume Properties

• Accessible surface: 376.405
• Positive charged surface: 328.903
• Negative charged surface: 47.5025
• Volume: 167.375
• Hydrophobic surface: 243.649
• Hydrophilic surface: 132.756

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