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PHARMEK-ZINC01757828

 MMsINC code: MMs02621698
Type: Tautomer
Formula: C26H29ClN2O4
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCN2CCOCC2)C(=O)C\1=O)c1ccc(cc1)C
(C)C
InChI:   InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,23,30H,11-16H2,1-2H3/b24-22+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.981 g/mol  logS: -6.29062  SlogP: 4.3128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967137  Sterimol/B1: 2.4472  Sterimol/B2: 3.01215  Sterimol/B3: 5.10283
  Sterimol/B4: 10.1063  Sterimol/L: 18.8996 
 
 Surface and Volume Properties
  Accessible surface: 730.194  Positive charged surface: 469.501  Negative charged surface: 260.693  Volume: 445.25
  Hydrophobic surface: 583.975  Hydrophilic surface: 146.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02621695
PHARMEK-ZINC01757828