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ENAMINE-ZINC03340524

 MMsINC code: MMs01382853
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1cc(NC(=O)C(OC(=O)C2N(Cc3c(C2)cccc3)C(=O)C)C)ccc1
InChI:   InChI=1/C21H21ClN2O4/c1-13(20(26)23-18-9-5-8-17(22)11-18)28-21(27)19-10-15-6-3-4-7-16(15)12-24(19)14(2)25/h3-9,11,13,19H,10,12H2,1-2H3,(H,23,26)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -5.08235  SlogP: 3.44997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314073  Sterimol/B1: 2.10832  Sterimol/B2: 2.80246  Sterimol/B3: 3.78007
  Sterimol/B4: 7.74403  Sterimol/L: 20.5095 
 
 Surface and Volume Properties
  Accessible surface: 663.808  Positive charged surface: 362.947  Negative charged surface: 300.862  Volume: 365.875
  Hydrophobic surface: 570.036  Hydrophilic surface: 93.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.