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COMGENEX-ZINC06834727

 MMsINC code: MMs01213732
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O3/c1-27-21-10-9-16(13-22(21)28-2)18(14-23(26)25-11-5-6-12-25)19-15-24-20-8-4-3-7-17(19)20/h3-4,7-10,13,15,18,24H,5-6,11-12,14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -3.95391  SlogP: 4.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238238  Sterimol/B1: 2.8888  Sterimol/B2: 3.68328  Sterimol/B3: 7.26488
  Sterimol/B4: 9.98322  Sterimol/L: 16.0492 
 
 Surface and Volume Properties
  Accessible surface: 671.682  Positive charged surface: 500.63  Negative charged surface: 168.367  Volume: 379.375
  Hydrophobic surface: 600.103  Hydrophilic surface: 71.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.