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CHEMBLOCK-ZINC01443408

 MMsINC code: MMs00527482
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1cc(ccc1OCC)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C23H25ClN2O2/c1-4-28-20-10-9-14(11-15(20)24)22-21-18(12-23(2,3)13-19(21)27)25-16-7-5-6-8-17(16)26-22/h5-11,22,25-26H,4,12-13H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -6.06362  SlogP: 6.0561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177127  Sterimol/B1: 2.71708  Sterimol/B2: 3.24278  Sterimol/B3: 6.00405
  Sterimol/B4: 7.91554  Sterimol/L: 15.6521 
 
 Surface and Volume Properties
  Accessible surface: 637.709  Positive charged surface: 409.935  Negative charged surface: 227.774  Volume: 377.5
  Hydrophobic surface: 512.952  Hydrophilic surface: 124.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.