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IBS-ZINC00646893

 MMsINC code: MMs01756455
Type: Neutral
Formula: C22H19ClN4O3
SMILES:   Clc1ccccc1COc1cc(OC)ccc1C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C22H19ClN4O3/c1-12-19-20(16(10-24)21(25)30-22(19)27-26-12)15-8-7-14(28-2)9-18(15)29-11-13-5-3-4-6-17(13)23/h3-9,20H,11,25H2,1-2H3,(H,26,27)/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.872 g/mol  logS: -5.95109  SlogP: 4.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234163  Sterimol/B1: 2.33636  Sterimol/B2: 3.56162  Sterimol/B3: 8.52346
  Sterimol/B4: 8.85521  Sterimol/L: 14.2527 
 
 Surface and Volume Properties
  Accessible surface: 663.157  Positive charged surface: 365.809  Negative charged surface: 297.348  Volume: 381.5
  Hydrophobic surface: 473.248  Hydrophilic surface: 189.909
 
 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: no related molecules available.