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IFLAB-ZINC04032957

 MMsINC code: MMs02008095
Type: Neutral
Formula: C21H20Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NCCC1=Cc2c(NC1=O)c(C)c(cc2)C
InChI:   InChI=1/C21H20Cl2N2O3/c1-12-3-4-14-9-15(21(27)25-20(14)13(12)2)7-8-24-19(26)11-28-18-6-5-16(22)10-17(18)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.308 g/mol  logS: -6.22696  SlogP: 4.53104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377934  Sterimol/B1: 4.13599  Sterimol/B2: 4.37638  Sterimol/B3: 4.50532
  Sterimol/B4: 4.68961  Sterimol/L: 23.1568 
 
 Surface and Volume Properties
  Accessible surface: 695.176  Positive charged surface: 354.025  Negative charged surface: 341.151  Volume: 374.375
  Hydrophobic surface: 588.524  Hydrophilic surface: 106.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.