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PUBCHEM-ZINC06090186

 MMsINC code: MMs03536186
Type: Neutral
Formula: C24H25ClN2O4
SMILES:   Clc1cc(ccc1OCC)C1Nc2c(NC3=C1C(=O)C(C(OC)=O)C(C3)C)cccc2
InChI:   InChI=1/C24H25ClN2O4/c1-4-31-19-10-9-14(12-15(19)25)22-21-18(26-16-7-5-6-8-17(16)27-22)11-13(2)20(23(21)28)24(29)30-3/h5-10,12-13,20,22,26-27H,4,11H2,1-3H3/t13-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.927 g/mol  logS: -5.83113  SlogP: 5.0651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168155  Sterimol/B1: 2.64494  Sterimol/B2: 3.1184  Sterimol/B3: 6.01721
  Sterimol/B4: 9.29968  Sterimol/L: 15.096 
 
 Surface and Volume Properties
  Accessible surface: 694.005  Positive charged surface: 471.89  Negative charged surface: 222.115  Volume: 406.625
  Hydrophobic surface: 563.526  Hydrophilic surface: 130.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.