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PUBCHEM-ZINC02929007

 MMsINC code: MMs02961238
Type: Neutral
Formula: C24H25ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)CCn1c(cc(C(OCC)=O)c1C)-c1ccccc1
InChI:   InChI=1/C24H25ClN2O3/c1-3-30-24(29)21-15-22(19-7-5-4-6-8-19)27(17(21)2)14-13-23(28)26-16-18-9-11-20(25)12-10-18/h4-12,15H,3,13-14,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.928 g/mol  logS: -5.6963  SlogP: 5.53292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683479  Sterimol/B1: 3.22145  Sterimol/B2: 3.29969  Sterimol/B3: 5.67653
  Sterimol/B4: 9.16022  Sterimol/L: 21.026 
 
 Surface and Volume Properties
  Accessible surface: 752.397  Positive charged surface: 423.434  Negative charged surface: 328.963  Volume: 407.25
  Hydrophobic surface: 638.392  Hydrophilic surface: 114.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.