NCID-ZINC01683304

MMsINC code: MMs02316916

• Type: Tautomer
• Formula: C₄H₁₄N₂+2
• SMILES: [NH3+]C(CC[NH3+])C
• InChI: InChI=1/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3/p+2/t4-/m0/s1

Potential Energy
Epot(MMFF94)=19.6138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.17 g/mol
• logS: 0.54654
• SlogP: -1.7512
• Reactive groups: 0

Topological Properties

• Globularity: 0.135224
• Sterimol/B1: 2.46579
• Sterimol/B2: 2.79276
• Sterimol/B3: 2.93517
• Sterimol/B4: 4.42394
• Sterimol/L: 9.47116

Surface and Volume Properties

• Accessible surface: 293.422
• Positive charged surface: 269.608
• Negative charged surface: 23.8133
• Volume: 112
• Hydrophobic surface: 129.58
• Hydrophilic surface: 163.842

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