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KEYORGANICS-ZINC01391990

 MMsINC code: MMs02100355
Type: Neutral
Formula: C20H21ClN6O2
SMILES:   Clc1ccc(N2NC3(NC2=O)CCC2(NC(=O)N(N2)c2ccccc2)CC3)cc1
InChI:   InChI=1/C20H21ClN6O2/c21-14-6-8-16(9-7-14)27-18(29)23-20(25-27)12-10-19(11-13-20)22-17(28)26(24-19)15-4-2-1-3-5-15/h1-9,24-25H,10-13H2,(H,22,28)(H,23,29)/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.881 g/mol  logS: -4.54825  SlogP: 3.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353118  Sterimol/B1: 3.22898  Sterimol/B2: 3.53101  Sterimol/B3: 3.56301
  Sterimol/B4: 4.15446  Sterimol/L: 21.9494 
 
 Surface and Volume Properties
  Accessible surface: 648.687  Positive charged surface: 350.014  Negative charged surface: 298.673  Volume: 365.875
  Hydrophobic surface: 515.631  Hydrophilic surface: 133.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.