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COMGENEX-ZINC04422949

 MMsINC code: MMs01138781
Type: Neutral
Formula: C14H22N2O3
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NCC(C)C)CC
InChI:   InChI=1/C14H22N2O3/c1-4-16(14(18)12-6-8-19-10-12)7-5-13(17)15-9-11(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -2.13612  SlogP: 1.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555575  Sterimol/B1: 2.28905  Sterimol/B2: 3.08128  Sterimol/B3: 4.17935
  Sterimol/B4: 6.923  Sterimol/L: 17.2995 
 
 Surface and Volume Properties
  Accessible surface: 534.667  Positive charged surface: 335.421  Negative charged surface: 199.246  Volume: 273
  Hydrophobic surface: 387.174  Hydrophilic surface: 147.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.