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NCID-ZINC05845998

 MMsINC code: MMs02506684
Type: Neutral
Formula: C24H19ClN2O5
SMILES:   Clc1cc2c(N(CC(O)=O)C(=O)C(N=C2c2ccc(O)cc2)Cc2ccc(O)cc2)cc1
InChI:   InChI=1/C24H19ClN2O5/c25-16-5-10-21-19(12-16)23(15-3-8-18(29)9-4-15)26-20(24(32)27(21)13-22(30)31)11-14-1-6-17(28)7-2-14/h1-10,12,20,28-29H,11,13H2,(H,30,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.878 g/mol  logS: -5.633  SlogP: 3.63107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253448  Sterimol/B1: 5.04982  Sterimol/B2: 5.18689  Sterimol/B3: 5.81266
  Sterimol/B4: 8.76387  Sterimol/L: 14.5297 
 
 Surface and Volume Properties
  Accessible surface: 663.288  Positive charged surface: 345.508  Negative charged surface: 317.78  Volume: 394.25
  Hydrophobic surface: 432.473  Hydrophilic surface: 230.815
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02506685
NCID-ZINC05845998