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OTAVA-ZINC00936109

 MMsINC code: MMs02556385
Type: Neutral
Formula: C26H22ClN3O3
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)NC(C)c2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C26H22ClN3O3/c1-17(19-10-6-3-7-11-19)28-24(31)20-12-14-21(15-13-20)29-23-22(27)25(32)30(26(23)33)16-18-8-4-2-5-9-18/h2-15,17,29H,16H2,1H3,(H,28,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.933 g/mol  logS: -7.19541  SlogP: 5.0797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552374  Sterimol/B1: 2.80632  Sterimol/B2: 3.7013  Sterimol/B3: 5.63747
  Sterimol/B4: 7.22374  Sterimol/L: 21.4411 
 
 Surface and Volume Properties
  Accessible surface: 752.138  Positive charged surface: 379.877  Negative charged surface: 372.26  Volume: 429
  Hydrophobic surface: 618.026  Hydrophilic surface: 134.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.