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ENAMINE-ZINC03534299

 MMsINC code: MMs01495415
Type: Neutral
Formula: C23H20ClN3O5
SMILES:   Clc1cc(C(OCC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2OC)=O)c(N)cc1
InChI:   InChI=1/C23H20ClN3O5/c1-31-20-5-3-2-4-19(20)27-22(29)14-6-9-16(10-7-14)26-21(28)13-32-23(30)17-12-15(24)8-11-18(17)25/h2-12H,13,25H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.882 g/mol  logS: -6.23858  SlogP: 3.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697228  Sterimol/B1: 2.40414  Sterimol/B2: 2.55561  Sterimol/B3: 3.46124
  Sterimol/B4: 8.35528  Sterimol/L: 23.0337 
 
 Surface and Volume Properties
  Accessible surface: 748.594  Positive charged surface: 436.446  Negative charged surface: 312.147  Volume: 403.625
  Hydrophobic surface: 585.087  Hydrophilic surface: 163.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.