ACROSORGANICS-ZINC01641432

MMsINC code: MMs00010118

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH+](CC[NH2+]C)(CC)CC
• InChI: InChI=1/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=47.7714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: 0.13899
• SlogP: -1.8957
• Reactive groups: 0

Topological Properties

• Globularity: 0.114927
• Sterimol/B1: 2.46823
• Sterimol/B2: 2.49698
• Sterimol/B3: 3.2986
• Sterimol/B4: 5.5496
• Sterimol/L: 12.0456

Surface and Volume Properties

• Accessible surface: 369.523
• Positive charged surface: 331.132
• Negative charged surface: 38.3909
• Volume: 170
• Hydrophobic surface: 244.704
• Hydrophilic surface: 124.819

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