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APOLLO-ZINC00154091

 MMsINC code: MMs00044243
Type: Ionized
Formula: C13H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCC([NH2+]C2CC2)CC1
InChI:   InChI=1/C13H24N2O2/c1-13(2,3)17-12(16)15-8-6-11(7-9-15)14-10-4-5-10/h10-11,14H,4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.355 g/mol  logS: -1.56288  SlogP: 1.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800502  Sterimol/B1: 2.05148  Sterimol/B2: 3.8413  Sterimol/B3: 4.52432
  Sterimol/B4: 5.23801  Sterimol/L: 15.1685 
 
 Surface and Volume Properties
  Accessible surface: 515.115  Positive charged surface: 401.883  Negative charged surface: 113.232  Volume: 263
  Hydrophobic surface: 380.687  Hydrophilic surface: 134.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs00044242
APOLLO-ZINC00154091