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OTAVA-ZINC05009767

 MMsINC code: MMs02586636
Type: Neutral
Formula: C24H22ClNO
SMILES:   Clc1cc/2c(OC(=C\C\2=N/CC/C(=C\C=C)/C=C/C)c2ccccc2)cc1
InChI:   InChI=1/C24H22ClNO/c1-3-8-18(9-4-2)14-15-26-22-17-24(19-10-6-5-7-11-19)27-23-13-12-20(25)16-21(22)23/h3-13,16-17H,1,14-15H2,2H3/b9-4+,18-8+,26-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.899 g/mol  logS: -8.66499  SlogP: 6.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413319  Sterimol/B1: 2.20317  Sterimol/B2: 4.42469  Sterimol/B3: 4.43959
  Sterimol/B4: 10.8546  Sterimol/L: 16.4449 
 
 Surface and Volume Properties
  Accessible surface: 658.708  Positive charged surface: 333.564  Negative charged surface: 325.144  Volume: 383.75
  Hydrophobic surface: 600.633  Hydrophilic surface: 58.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.