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OTAVA-ZINC00959985

MMsINC code: MMs02558581

Type: Neutral
Formula: C26H22ClN3O4
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)Nc2ccc(OC)cc2)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C26H22ClN3O4/c1-34-21-13-11-20(12-14-21)29-24(31)18-7-9-19(10-8-18)28-23-22(27)25(32)30(26(23)33)16-15-17-5-3-2-4-6-17/h2-14,28H,15-16H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.932 g/mol  logS: -7.03601  SlogP: 4.53017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205652  Sterimol/B1: 2.60436  Sterimol/B2: 3.23981  Sterimol/B3: 3.6474
  Sterimol/B4: 10.1937  Sterimol/L: 23.1279 
 
 Surface and Volume Properties
  Accessible surface: 787.216  Positive charged surface: 430.633  Negative charged surface: 356.584  Volume: 435.625
  Hydrophobic surface: 659.574  Hydrophilic surface: 127.642
 
 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.