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CHEMBLOCK-ZINC01030711

 MMsINC code: MMs00510776
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-30-19-12-8-17(9-13-19)25(29)28-15-14-21-20-4-2-3-5-22(20)27-23(21)24(28)16-6-10-18(26)11-7-16/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.37218  SlogP: 5.71327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274735  Sterimol/B1: 3.04367  Sterimol/B2: 4.5695  Sterimol/B3: 7.135
  Sterimol/B4: 8.61938  Sterimol/L: 16.5913 
 
 Surface and Volume Properties
  Accessible surface: 665.04  Positive charged surface: 366.445  Negative charged surface: 292.524  Volume: 390.5
  Hydrophobic surface: 608.274  Hydrophilic surface: 56.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.