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PUBCHEM-ZINC02953937

 MMsINC code: MMs02966068
Type: Neutral
Formula: C25H22ClN3O4
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccccc2C)c(cnc3C)CO)ccc1OC
InChI:   InChI=1/C25H22ClN3O4/c1-14-6-4-5-7-21(14)29-24(31)19-11-18-16(13-30)12-27-15(2)23(18)33-25(19)28-17-8-9-22(32-3)20(26)10-17/h4-12,30H,13H2,1-3H3,(H,29,31)/b28-25+

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Potential Energy
Epot(MMFF94)=171.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.921 g/mol  logS: -6.46706  SlogP: 5.26384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137111  Sterimol/B1: 2.33946  Sterimol/B2: 2.82288  Sterimol/B3: 5.56254
  Sterimol/B4: 9.83718  Sterimol/L: 15.8635 
 
 Surface and Volume Properties
  Accessible surface: 683.388  Positive charged surface: 436.313  Negative charged surface: 247.075  Volume: 417.875
  Hydrophobic surface: 567.033  Hydrophilic surface: 116.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.