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IBS-ZINC05207039

 MMsINC code: MMs01930292
Type: Neutral
Formula: C21H21ClN4O2
SMILES:   Clc1ccccc1C(=O)NC(=C(C)C)C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H21ClN4O2/c1-13(2)19(26-20(27)14-7-3-4-8-15(14)22)21(28)23-12-11-18-24-16-9-5-6-10-17(16)25-18/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.878 g/mol  logS: -5.11444  SlogP: 3.59887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555341  Sterimol/B1: 3.33741  Sterimol/B2: 3.63508  Sterimol/B3: 5.03169
  Sterimol/B4: 9.30822  Sterimol/L: 17.711 
 
 Surface and Volume Properties
  Accessible surface: 681.547  Positive charged surface: 390.717  Negative charged surface: 290.83  Volume: 370.75
  Hydrophobic surface: 589.956  Hydrophilic surface: 91.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.