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FDA-ZINC01530670

 MMsINC code: MMs01725516
Type: Neutral
Formula: C22H23ClN6O
SMILES:   Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1CO)CCCC
InChI:   InChI=1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.92 g/mol  logS: -6.90762  SlogP: 4.79957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123189  Sterimol/B1: 2.5052  Sterimol/B2: 3.88847  Sterimol/B3: 6.74434
  Sterimol/B4: 9.08213  Sterimol/L: 17.3981 
 
 Surface and Volume Properties
  Accessible surface: 685.065  Positive charged surface: 381.231  Negative charged surface: 273.197  Volume: 394
  Hydrophobic surface: 506.268  Hydrophilic surface: 178.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.