FRINTON-ZINC02562257

MMsINC code: MMs01728036

• Type: Ionized
• Formula: C₈H₂₁N₂+
• SMILES: [NH+](C(CN(C)C)(C)C)(C)C
• InChI: InChI=1/C8H20N2/c1-8(2,10(5)6)7-9(3)4/h7H2,1-6H3/p+1

Potential Energy
Epot(MMFF94)=39.4567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.27 g/mol
• logS: -0.01635
• SlogP: -0.5289
• Reactive groups: 0

Topological Properties

• Globularity: 0.398537
• Sterimol/B1: 2.16427
• Sterimol/B2: 3.68036
• Sterimol/B3: 4.68746
• Sterimol/B4: 5.37095
• Sterimol/L: 9.14014

Surface and Volume Properties

• Accessible surface: 364.03
• Positive charged surface: 337.892
• Negative charged surface: 26.1374
• Volume: 183.5
• Hydrophobic surface: 299.67
• Hydrophilic surface: 64.36

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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