ACROSORGANICS-ZINC01641432

MMsINC code: MMs00010119

• Type: Ionized
• Formula: C₇H₁₉N₂+
• SMILES: [NH+](CCNC)(CC)CC
• InChI: InChI=1/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=21.6905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.243 g/mol
• logS: 0.1146
• SlogP: -0.8695
• Reactive groups: 0

Topological Properties

• Globularity: 0.123387
• Sterimol/B1: 2.15908
• Sterimol/B2: 2.51823
• Sterimol/B3: 3.78621
• Sterimol/B4: 6.7497
• Sterimol/L: 10.9934

Surface and Volume Properties

• Accessible surface: 373.523
• Positive charged surface: 323.469
• Negative charged surface: 50.0539
• Volume: 166.625
• Hydrophobic surface: 287.243
• Hydrophilic surface: 86.28

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