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OTAVA-ZINC00959933

 MMsINC code: MMs02558551
Type: Neutral
Formula: C25H20ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C25H20ClN3O4/c1-33-20-12-10-18(11-13-20)28-23(30)17-8-5-9-19(14-17)27-22-21(26)24(31)29(25(22)32)15-16-6-3-2-4-7-16/h2-14,27H,15H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.905 g/mol  logS: -6.97454  SlogP: 4.7541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651056  Sterimol/B1: 2.22067  Sterimol/B2: 4.72342  Sterimol/B3: 5.21199
  Sterimol/B4: 11.0885  Sterimol/L: 18.7521 
 
 Surface and Volume Properties
  Accessible surface: 750.754  Positive charged surface: 410.657  Negative charged surface: 340.097  Volume: 417.25
  Hydrophobic surface: 623.532  Hydrophilic surface: 127.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.