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IBS-ZINC02214836

 MMsINC code: MMs01805232
Type: Neutral
Formula: C26H22ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(Cc2ccc(OC)cc2)C3=O)c2cc(O)ccc2)c(O)cc
1C
InChI:   InChI=1/C26H22ClN3O4/c1-14-10-21(32)19(12-20(14)27)23-22-24(29-28-23)26(33)30(13-15-6-8-18(34-2)9-7-15)25(22)16-4-3-5-17(31)11-16/h3-12,25,31-32H,13H2,1-2H3,(H,28,29)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=141.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.932 g/mol  logS: -6.2886  SlogP: 5.56562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181107  Sterimol/B1: 2.33798  Sterimol/B2: 3.92756  Sterimol/B3: 6.97359
  Sterimol/B4: 8.824  Sterimol/L: 18.266 
 
 Surface and Volume Properties
  Accessible surface: 713.856  Positive charged surface: 414.858  Negative charged surface: 298.998  Volume: 431.625
  Hydrophobic surface: 517.344  Hydrophilic surface: 196.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.