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PUBCHEM-ZINC05960689

 MMsINC code: MMs03462036
Type: Neutral
Formula: C20H21ClN2O4
SMILES:   Clc1cc(C)c(OC(C(=O)N\N=C(\C)/c2cc3OCCOc3cc2)C)cc1
InChI:   InChI=1/C20H21ClN2O4/c1-12-10-16(21)5-7-17(12)27-14(3)20(24)23-22-13(2)15-4-6-18-19(11-15)26-9-8-25-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,24)/b22-13-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.851 g/mol  logS: -5.3927  SlogP: 3.72732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406306  Sterimol/B1: 3.09588  Sterimol/B2: 4.12125  Sterimol/B3: 4.62792
  Sterimol/B4: 7.09003  Sterimol/L: 18.0743 
 
 Surface and Volume Properties
  Accessible surface: 658.402  Positive charged surface: 385.806  Negative charged surface: 272.596  Volume: 356.5
  Hydrophobic surface: 561.866  Hydrophilic surface: 96.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.