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IFLAB-ZINC01497185

 MMsINC code: MMs01984817
Type: Neutral
Formula: C26H20ClN3O
SMILES:   ClC=1C=CC2N=C(C)C(C(=O)\C=C\c3[nH]c4c(n3)cccc4)=C(C2C=1)c1cc
ccc1
InChI:   InChI=1/C26H20ClN3O/c1-16-25(23(31)13-14-24-29-21-9-5-6-10-22(21)30-24)26(17-7-3-2-4-8-17)19-15-18(27)11-12-20(19)28-16/h2-15,19-20H,1H3,(H,29,30)/b14-13+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.919 g/mol  logS: -7.07014  SlogP: 5.8597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153632  Sterimol/B1: 2.43979  Sterimol/B2: 2.54768  Sterimol/B3: 7.97906
  Sterimol/B4: 9.22347  Sterimol/L: 17.267 
 
 Surface and Volume Properties
  Accessible surface: 687.238  Positive charged surface: 380.189  Negative charged surface: 307.049  Volume: 403.5
  Hydrophobic surface: 593.362  Hydrophilic surface: 93.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.