APOLLO-ZINC01759095

MMsINC code: MMs00050011

• Type: Ionized
• Formula: C₆H₁₇N₂+
• SMILES: [NH+](CC(N)(C)C)(C)C
• InChI: InChI=1/C6H16N2/c1-6(2,7)5-8(3)4/h5,7H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=23.5924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: 0.19018
• SlogP: -1.1318
• Reactive groups: 0

Topological Properties

• Globularity: 0.281573
• Sterimol/B1: 2.5757
• Sterimol/B2: 2.59815
• Sterimol/B3: 4.0792
• Sterimol/B4: 4.3261
• Sterimol/L: 9.73369

Surface and Volume Properties

• Accessible surface: 322.169
• Positive charged surface: 287.511
• Negative charged surface: 34.6583
• Volume: 146.5
• Hydrophobic surface: 200.532
• Hydrophilic surface: 121.637

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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