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CHEMDIV-ZINC04834874

 MMsINC code: MMs00958513
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(OCCC)cc2)cccc1
InChI:   InChI=1/C25H23ClN2O2/c1-2-15-29-20-13-9-18(10-14-20)25-28-23(21-5-3-4-6-24(21)30-25)16-22(27-28)17-7-11-19(26)12-8-17/h3-14,23,25H,2,15-16H2,1H3/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.51759  SlogP: 6.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679998  Sterimol/B1: 2.70974  Sterimol/B2: 4.69298  Sterimol/B3: 6.13247
  Sterimol/B4: 8.91939  Sterimol/L: 17.7908 
 
 Surface and Volume Properties
  Accessible surface: 705.037  Positive charged surface: 402.804  Negative charged surface: 302.233  Volume: 400.375
  Hydrophobic surface: 656.894  Hydrophilic surface: 48.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.