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COMGENEX-ZINC04591512

 MMsINC code: MMs01150886
Type: Neutral
Formula: C16H26N2O3
SMILES:   o1cc(cc1)C(=O)N(C(CC)C)CCC(=O)NCC(C)C
InChI:   InChI=1/C16H26N2O3/c1-5-13(4)18(16(20)14-7-9-21-11-14)8-6-15(19)17-10-12(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3,(H,17,19)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.6651  SlogP: 2.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960708  Sterimol/B1: 2.37336  Sterimol/B2: 2.4983  Sterimol/B3: 5.49766
  Sterimol/B4: 8.92741  Sterimol/L: 15.003 
 
 Surface and Volume Properties
  Accessible surface: 557.363  Positive charged surface: 352.701  Negative charged surface: 204.662  Volume: 305.375
  Hydrophobic surface: 411.088  Hydrophilic surface: 146.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.