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ENAMINE-ZINC03313784

 MMsINC code: MMs01365595
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(NC(=O)NC1=C)c1ccc(OCC)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-3-26-16-10-6-13(7-11-16)18-17(12(2)22-20(25)23-18)19(24)14-4-8-15(21)9-5-14/h4-11,17-18H,2-3H2,1H3,(H2,22,23,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.05046  SlogP: 4.2009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.099769  Sterimol/B1: 3.83519  Sterimol/B2: 4.27685  Sterimol/B3: 4.64893
  Sterimol/B4: 7.21245  Sterimol/L: 18.2787 
 
 Surface and Volume Properties
  Accessible surface: 617.535  Positive charged surface: 326.48  Negative charged surface: 291.056  Volume: 339.125
  Hydrophobic surface: 455.84  Hydrophilic surface: 161.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.