ENAMINE-ZINC02509233

MMsINC code: MMs01251495

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH3+]C1CC[NH+](CC1)CC
• InChI: InChI=1/C7H16N2/c1-2-9-5-3-7(8)4-6-9/h7H,2-6,8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=17.5864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: -0.0106
• SlogP: -1.7045
• Reactive groups: 0

Topological Properties

• Globularity: 0.121655
• Sterimol/B1: 2.56918
• Sterimol/B2: 3.17983
• Sterimol/B3: 3.47034
• Sterimol/B4: 4.27
• Sterimol/L: 11.076

Surface and Volume Properties

• Accessible surface: 343.333
• Positive charged surface: 309.531
• Negative charged surface: 33.8019
• Volume: 155.875
• Hydrophobic surface: 227.041
• Hydrophilic surface: 116.292

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