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COMGENEX-ZINC06833556

 MMsINC code: MMs01212866
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-18-11-13-25(14-12-18)27(24(29)20-9-6-10-21(15-20)30-2)22(17-31-25)23(28)26-16-19-7-4-3-5-8-19/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,26,28)/t18-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.74967  SlogP: 4.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738367  Sterimol/B1: 3.35848  Sterimol/B2: 4.42377  Sterimol/B3: 5.33795
  Sterimol/B4: 11.2952  Sterimol/L: 17.1781 
 
 Surface and Volume Properties
  Accessible surface: 700.794  Positive charged surface: 482.491  Negative charged surface: 218.302  Volume: 417.75
  Hydrophobic surface: 617.961  Hydrophilic surface: 82.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.