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COMGENEX-ZINC00741616

 MMsINC code: MMs01126613
Type: Neutral
Formula: C22H25ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)N(CC1OCCC1)Cc1occc1)C1CC1
InChI:   InChI=1/C22H25ClN2O4/c23-17-7-5-16(6-8-17)22(27)25(18-9-10-18)15-21(26)24(13-19-3-1-11-28-19)14-20-4-2-12-29-20/h1,3,5-8,11,18,20H,2,4,9-10,12-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.118 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: 0.0939451  Sterimol/B1: 2.85167  Sterimol/B2: 2.93623  Sterimol/B3: 4.28541
  Sterimol/B4: 10.7351  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 633.952  Positive charged surface: 382.073  Negative charged surface: 251.879  Volume: 390.25
  Hydrophobic surface: 545.936  Hydrophilic surface: 88.016
 
 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.