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COMGENEX-ZINC06769264

 MMsINC code: MMs01202702
Type: Tautomer
Formula: C24H36N2O3
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CCCCCC1)CC1N(CCC1)CC
InChI:   InChI=1/C24H36N2O3/c1-2-25-13-7-10-21(25)18-26(24(27)20-8-5-3-4-6-9-20)17-19-11-12-22-23(16-19)29-15-14-28-22/h11-12,16,20-21H,2-10,13-15,17-18H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.563 g/mol  logS: -4.82184  SlogP: 4.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177919  Sterimol/B1: 2.55171  Sterimol/B2: 4.31107  Sterimol/B3: 6.48305
  Sterimol/B4: 8.14225  Sterimol/L: 15.8124 
 
 Surface and Volume Properties
  Accessible surface: 651.493  Positive charged surface: 502.115  Negative charged surface: 149.378  Volume: 411.375
  Hydrophobic surface: 591.542  Hydrophilic surface: 59.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01202701
COMGENEX-ZINC06769264