NCID-ZINC04901316

MMsINC code: MMs02415487

• Type: Neutral
• Formula: C₇H₁₇N₂+
• SMILES: [NH+](=C/N(C)C)/CCCC
• InChI: InChI=1/C7H16N2/c1-4-5-6-8-7-9(2)3/h7H,4-6H2,1-3H3/p+1/b8-7+

Potential Energy
Epot(MMFF94)=-2.17778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.227 g/mol
• logS: -0.66798
• SlogP: -0.543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862439
• Sterimol/B1: 2.23871
• Sterimol/B2: 3.49758
• Sterimol/B3: 3.51686
• Sterimol/B4: 4.15014
• Sterimol/L: 12.6723

Surface and Volume Properties

• Accessible surface: 379.779
• Positive charged surface: 346.746
• Negative charged surface: 33.0335
• Volume: 160.375
• Hydrophobic surface: 280.59
• Hydrophilic surface: 99.189

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