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CHEMDIV-ZINC06914233

 MMsINC code: MMs01060428
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C(N1Cc2c(cccc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-29-17-9-6-14(7-10-17)20(21(27)25-19-11-8-16(23)12-24-19)26-13-15-4-2-3-5-18(15)22(26)28/h2-12,20H,13H2,1H3,(H,24,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.14954  SlogP: 4.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146224  Sterimol/B1: 2.30746  Sterimol/B2: 2.558  Sterimol/B3: 5.533
  Sterimol/B4: 11.4801  Sterimol/L: 16.9582 
 
 Surface and Volume Properties
  Accessible surface: 664.022  Positive charged surface: 388.458  Negative charged surface: 275.565  Volume: 367.375
  Hydrophobic surface: 581.139  Hydrophilic surface: 82.883
 
 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.