OAKWOOD-ZINC04716474

MMsINC code: MMs02553371

• Type: Tautomer
• Formula: C₉H₂₄N₂+2
• SMILES: [NH2+](C(C)C)CC[NH2+]CCCC
• InChI: InChI=1/C9H22N2/c1-4-5-6-10-7-8-11-9(2)3/h9-11H,4-8H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=41.1372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.77426
• SlogP: -0.6783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375799
• Sterimol/B1: 2.77276
• Sterimol/B2: 3.10749
• Sterimol/B3: 3.2798
• Sterimol/B4: 3.67583
• Sterimol/L: 15.9952

Surface and Volume Properties

• Accessible surface: 449.652
• Positive charged surface: 380.218
• Negative charged surface: 69.4337
• Volume: 203.125
• Hydrophobic surface: 327.918
• Hydrophilic surface: 121.734

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