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IBS-ZINC02419734

 MMsINC code: MMs01858044
Type: Neutral
Formula: C23H20ClN5O2
SMILES:   Clc1ccccc1COc1ccc(cc1)-c1oc(NCCCn2ccnc2)c(n1)C#N
InChI:   InChI=1/C23H20ClN5O2/c24-20-5-2-1-4-18(20)15-30-19-8-6-17(7-9-19)22-28-21(14-25)23(31-22)27-10-3-12-29-13-11-26-16-29/h1-2,4-9,11,13,16,27H,3,10,12,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.899 g/mol  logS: -6.54355  SlogP: 5.67718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108628  Sterimol/B1: 3.47639  Sterimol/B2: 3.74236  Sterimol/B3: 5.54314
  Sterimol/B4: 7.61633  Sterimol/L: 23.792 
 
 Surface and Volume Properties
  Accessible surface: 761.598  Positive charged surface: 455.868  Negative charged surface: 305.73  Volume: 403.75
  Hydrophobic surface: 582.627  Hydrophilic surface: 178.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.