SIAL-ZINC04578952

MMsINC code: MMs03924252

• Type: Ionized
• Formula: C₈H₁₉N₂+
• SMILES: [NH2+]1C(C)C(NC(C)C1C)C
• InChI: InChI=1/C8H18N2/c1-5-6(2)10-8(4)7(3)9-5/h5-10H,1-4H3/p+1/t5-,6+,7-,8+

Potential Energy
Epot(MMFF94)=42.4688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.254 g/mol
• logS: -0.55771
• SlogP: -0.293
• Reactive groups: 0

Topological Properties

• Globularity: 0.217225
• Sterimol/B1: 2.51777
• Sterimol/B2: 2.8399
• Sterimol/B3: 3.45675
• Sterimol/B4: 6.15285
• Sterimol/L: 9.6858

Surface and Volume Properties

• Accessible surface: 353.286
• Positive charged surface: 278.252
• Negative charged surface: 75.0339
• Volume: 170.75
• Hydrophobic surface: 241.805
• Hydrophilic surface: 111.481

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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