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COMGENEX-ZINC00741669

 MMsINC code: MMs01126626
Type: Neutral
Formula: C22H25ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N(CC(=O)N(CC1OCCC1)Cc1occc1)C1CC1
InChI:   InChI=1/C22H25ClN2O4/c23-17-5-1-4-16(12-17)22(27)25(18-8-9-18)15-21(26)24(13-19-6-2-10-28-19)14-20-7-3-11-29-20/h1-2,4-6,10,12,18,20H,3,7-9,11,13-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.905 g/mol  logS: -4.99276  SlogP: 4.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143083  Sterimol/B1: 3.03241  Sterimol/B2: 3.37232  Sterimol/B3: 4.45124
  Sterimol/B4: 10.3087  Sterimol/L: 12.892 
 
 Surface and Volume Properties
  Accessible surface: 646.67  Positive charged surface: 380.939  Negative charged surface: 265.73  Volume: 390.875
  Hydrophobic surface: 555.064  Hydrophilic surface: 91.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.