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NIH-ZINC06577731

 MMsINC code: MMs02542052
Type: Neutral
Formula: C23H18ClN3O5
SMILES:   Clc1ccc(nc1)N1C(Nc2cc(cc(c2)C(OC)=O)C(OC)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C23H18ClN3O5/c1-31-22(29)13-9-14(23(30)32-2)11-16(10-13)26-20-17-5-3-4-6-18(17)21(28)27(20)19-8-7-15(24)12-25-19/h3-12,20,26H,1-2H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.866 g/mol  logS: -5.39368  SlogP: 4.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255735  Sterimol/B1: 2.42947  Sterimol/B2: 2.4625  Sterimol/B3: 8.04676
  Sterimol/B4: 10.8714  Sterimol/L: 16.609 
 
 Surface and Volume Properties
  Accessible surface: 702.768  Positive charged surface: 430.292  Negative charged surface: 272.476  Volume: 396.5
  Hydrophobic surface: 556.168  Hydrophilic surface: 146.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.