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IBS-ZINC02321253

 MMsINC code: MMs01831745
Type: Neutral
Formula: C22H19ClN4O3
SMILES:   Clc1ccccc1COc1ccccc1C1c2c(OC(N)=C1C#N)[nH]nc2COC
InChI:   InChI=1/C22H19ClN4O3/c1-28-12-17-20-19(15(10-24)21(25)30-22(20)27-26-17)14-7-3-5-9-18(14)29-11-13-6-2-4-8-16(13)23/h2-9,19H,11-12,25H2,1H3,(H,26,27)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.872 g/mol  logS: -5.85644  SlogP: 4.53948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324173  Sterimol/B1: 2.415  Sterimol/B2: 3.34162  Sterimol/B3: 6.74631
  Sterimol/B4: 8.38594  Sterimol/L: 14.9137 
 
 Surface and Volume Properties
  Accessible surface: 637.502  Positive charged surface: 348.709  Negative charged surface: 288.793  Volume: 382.875
  Hydrophobic surface: 448.059  Hydrophilic surface: 189.443
 
 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.