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COMGENEX-ZINC00257590

 MMsINC code: MMs01121447
Type: Neutral
Formula: C17H19ClN2O3
SMILES:   Clc1ccc(NC(=O)N(CC2OCCC2)Cc2occc2)cc1
InChI:   InChI=1/C17H19ClN2O3/c18-13-5-7-14(8-6-13)19-17(21)20(11-15-3-1-9-22-15)12-16-4-2-10-23-16/h1,3,5-9,16H,2,4,10-12H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.803 g/mol  logS: -4.27098  SlogP: 4.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143652  Sterimol/B1: 2.45029  Sterimol/B2: 3.36695  Sterimol/B3: 4.09439
  Sterimol/B4: 10.1841  Sterimol/L: 15.3488 
 
 Surface and Volume Properties
  Accessible surface: 584.025  Positive charged surface: 338.534  Negative charged surface: 245.491  Volume: 310.375
  Hydrophobic surface: 547.368  Hydrophilic surface: 36.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.