IFLAB-ZINC03866631

MMsINC code: MMs02006052

• Type: Neutral
• Formula: C₉H₁₇N₂+
• SMILES: [NH+]=1CCCC=1NC1CCCC1
• InChI: InChI=1/C9H16N2/c1-2-5-8(4-1)11-9-6-3-7-10-9/h8H,1-7H2,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=0.739111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.249 g/mol
• logS: -1.02194
• SlogP: -0.2085
• Reactive groups: 0

Topological Properties

• Globularity: 0.150498
• Sterimol/B1: 2.14069
• Sterimol/B2: 3.42042
• Sterimol/B3: 3.57934
• Sterimol/B4: 4.57005
• Sterimol/L: 11.4922

Surface and Volume Properties

• Accessible surface: 372.726
• Positive charged surface: 319.981
• Negative charged surface: 52.745
• Volume: 170.75
• Hydrophobic surface: 327.246
• Hydrophilic surface: 45.48

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