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COMGENEX-ZINC06733836

 MMsINC code: MMs01196630
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CCNC(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H30N2O2/c1-24(2,3)18-11-9-17(10-12-18)20(15-23(27)25-13-14-28-4)21-16-26-22-8-6-5-7-19(21)22/h5-12,16,20,26H,13-15H2,1-4H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.56898  SlogP: 4.75  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106457  Sterimol/B1: 3.77254  Sterimol/B2: 4.67867  Sterimol/B3: 6.14267
  Sterimol/B4: 7.87434  Sterimol/L: 17.869 
 
 Surface and Volume Properties
  Accessible surface: 705.327  Positive charged surface: 498.926  Negative charged surface: 203.868  Volume: 397
  Hydrophobic surface: 575.531  Hydrophilic surface: 129.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.