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COMGENEX-ZINC06682785

 MMsINC code: MMs01180934
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(CN(Cc1ncccc1)C(=O)C(OC)c1ccccc1)C
InChI:   InChI=1/C23H31N3O4/c1-17(25-22(28)30-23(2,3)4)15-26(16-19-13-9-10-14-24-19)21(27)20(29-5)18-11-7-6-8-12-18/h6-14,17,20H,15-16H2,1-5H3,(H,25,28)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.78857  SlogP: 4.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200721  Sterimol/B1: 2.13118  Sterimol/B2: 5.65899  Sterimol/B3: 6.66408
  Sterimol/B4: 6.89255  Sterimol/L: 15.1062 
 
 Surface and Volume Properties
  Accessible surface: 691.163  Positive charged surface: 490.702  Negative charged surface: 200.461  Volume: 416.875
  Hydrophobic surface: 572.778  Hydrophilic surface: 118.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.