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NCID-ZINC05845937

 MMsINC code: MMs02506663
Type: Neutral
Formula: C24H19ClN2O4
SMILES:   Clc1cc2c(N(CC(O)=O)C(=O)C(N=C2c2ccc(O)cc2)Cc2ccccc2)cc1
InChI:   InChI=1/C24H19ClN2O4/c25-17-8-11-21-19(13-17)23(16-6-9-18(28)10-7-16)26-20(12-15-4-2-1-3-5-15)24(31)27(21)14-22(29)30/h1-11,13,20,28H,12,14H2,(H,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.879 g/mol  logS: -5.99495  SlogP: 3.92547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258048  Sterimol/B1: 2.97121  Sterimol/B2: 5.15495  Sterimol/B3: 5.79022
  Sterimol/B4: 10.4606  Sterimol/L: 15.0978 
 
 Surface and Volume Properties
  Accessible surface: 646.163  Positive charged surface: 328.752  Negative charged surface: 317.411  Volume: 387.375
  Hydrophobic surface: 467.112  Hydrophilic surface: 179.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02506664
NCID-ZINC05845937