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CHEMBRIDGE-ZINC00646906

 MMsINC code: MMs00637836
Type: Neutral
Formula: C22H19ClN4O3
SMILES:   Clc1ccccc1OCc1cc(ccc1OC)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C22H19ClN4O3/c1-12-19-20(15(10-24)21(25)30-22(19)27-26-12)13-7-8-17(28-2)14(9-13)11-29-18-6-4-3-5-16(18)23/h3-9,20H,11,25H2,1-2H3,(H,26,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=107.816 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: 0.167957  Sterimol/B1: 2.5526  Sterimol/B2: 3.25526  Sterimol/B3: 8.42424
  Sterimol/B4: 9.05582  Sterimol/L: 16.6165 
 
 Surface and Volume Properties
  Accessible surface: 676.985  Positive charged surface: 389.465  Negative charged surface: 287.521  Volume: 383.5
  Hydrophobic surface: 486.996  Hydrophilic surface: 189.989
 
 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.