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CHEMBLOCK-ZINC01443407

 MMsINC code: MMs00527481
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.204 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: 0.191601  Sterimol/B1: 3.38344  Sterimol/B2: 3.71997  Sterimol/B3: 5.55399
  Sterimol/B4: 7.94047  Sterimol/L: 15.2828 
 
 Surface and Volume Properties
  Accessible surface: 613.043  Positive charged surface: 407.312  Negative charged surface: 205.731  Volume: 378.25
  Hydrophobic surface: 490.492  Hydrophilic surface: 122.551
 
 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.