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COMGENEX-ZINC06766959

 MMsINC code: MMs01202421
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1ccccc1N1C(=O)c2c(N(C(C(=O)NCCOC)C)C1=O)cccc2
InChI:   InChI=1/C20H20ClN3O4/c1-13(18(25)22-11-12-28-2)23-16-9-5-3-7-14(16)19(26)24(20(23)27)17-10-6-4-8-15(17)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.92649  SlogP: 3.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105794  Sterimol/B1: 2.63028  Sterimol/B2: 5.80504  Sterimol/B3: 6.64039
  Sterimol/B4: 6.83402  Sterimol/L: 15.3197 
 
 Surface and Volume Properties
  Accessible surface: 650.866  Positive charged surface: 396.375  Negative charged surface: 254.491  Volume: 361.5
  Hydrophobic surface: 561.449  Hydrophilic surface: 89.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.