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COMGENEX-ZINC04439667

 MMsINC code: MMs01139438
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cc(nc1CN(Cc1ccc(OC)cc1)CCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H23N3O3S/c1-29-18-8-6-16(7-9-18)13-26(14-22-25-21(15-30-22)23(27)28)11-10-17-12-24-20-5-3-2-4-19(17)20/h2-9,12,15,24H,10-11,13-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.01765  SlogP: 5.10887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761519  Sterimol/B1: 2.94202  Sterimol/B2: 4.10848  Sterimol/B3: 4.27594
  Sterimol/B4: 10.0941  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 713.763  Positive charged surface: 425.825  Negative charged surface: 282.524  Volume: 398.5
  Hydrophobic surface: 536.246  Hydrophilic surface: 177.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.