PUBCHEM-ZINC01850556

MMsINC code: MMs02825581

• Type: Ionized
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+](C(CC[NH2+]CC)C)CC
• InChI: InChI=1/C8H20N2/c1-4-9-7-6-8(3)10-5-2/h8-10H,4-7H2,1-3H3/p+2/t8-/m0/s1

Potential Energy
Epot(MMFF94)=20.7928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -0.25904
• SlogP: -1.0684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656841
• Sterimol/B1: 2.5958
• Sterimol/B2: 3.19173
• Sterimol/B3: 3.69208
• Sterimol/B4: 5.07422
• Sterimol/L: 13.3449

Surface and Volume Properties

• Accessible surface: 410.003
• Positive charged surface: 343.853
• Negative charged surface: 66.1505
• Volume: 186.625
• Hydrophobic surface: 289.767
• Hydrophilic surface: 120.236

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1