NCID-ZINC01603697

MMsINC code: MMs02256338

• Type: Neutral
• Formula: C₇H₁₇N₂+
• SMILES: [NH+](=C\NC(C)C)/C(C)C
• InChI: InChI=1/C7H16N2/c1-6(2)8-5-9-7(3)4/h5-7H,1-4H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=-3.70018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.227 g/mol
• logS: -1.03861
• SlogP: -0.4983
• Reactive groups: 0

Topological Properties

• Globularity: 0.125727
• Sterimol/B1: 1.99424
• Sterimol/B2: 2.95075
• Sterimol/B3: 3.72421
• Sterimol/B4: 5.05102
• Sterimol/L: 11.0084

Surface and Volume Properties

• Accessible surface: 369.84
• Positive charged surface: 291.748
• Negative charged surface: 78.0918
• Volume: 158.375
• Hydrophobic surface: 253.694
• Hydrophilic surface: 116.146

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