ACROSORGANICS-ZINC01688366

MMsINC code: MMs00010988

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH+](CCC[NH3+])(CC)CC
• InChI: InChI=1/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=21.9198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: 0.0128
• SlogP: -1.4569
• Reactive groups: 0

Topological Properties

• Globularity: 0.11897
• Sterimol/B1: 2.4877
• Sterimol/B2: 2.50066
• Sterimol/B3: 3.28438
• Sterimol/B4: 5.55643
• Sterimol/L: 11.8028

Surface and Volume Properties

• Accessible surface: 373.65
• Positive charged surface: 330.836
• Negative charged surface: 42.8139
• Volume: 168.75
• Hydrophobic surface: 227.1
• Hydrophilic surface: 146.55

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