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COMGENEX-ZINC06776774

 MMsINC code: MMs01209037
Type: Neutral
Formula: C18H26N2O4
SMILES:   O1CC(N(C(=O)c2occc2)C12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C18H26N2O4/c1-3-9-19-16(21)14-12-24-18(8-4-6-13(2)11-18)20(14)17(22)15-7-5-10-23-15/h5,7,10,13-14H,3-4,6,8-9,11-12H2,1-2H3,(H,19,21)/t13-,14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -4.21194  SlogP: 2.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130058  Sterimol/B1: 3.83359  Sterimol/B2: 4.38757  Sterimol/B3: 4.98248
  Sterimol/B4: 6.38001  Sterimol/L: 15.3232 
 
 Surface and Volume Properties
  Accessible surface: 558.021  Positive charged surface: 397.324  Negative charged surface: 160.697  Volume: 320.875
  Hydrophobic surface: 472.105  Hydrophilic surface: 85.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.