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PUBCHEM-ZINC04614635

 MMsINC code: MMs03141757
Type: Neutral
Formula: C24H18ClN3O2
SMILES:   Clc1ccccc1\N=C/1\Oc2c(C=C\1c1[nH]c3c(n1)cccc3)cccc2OCC
InChI:   InChI=1/C24H18ClN3O2/c1-2-29-21-13-7-8-15-14-16(23-26-19-11-5-6-12-20(19)27-23)24(30-22(15)21)28-18-10-4-3-9-17(18)25/h3-14H,2H2,1H3,(H,26,27)/b28-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.88 g/mol  logS: -7.83052  SlogP: 6.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139907  Sterimol/B1: 2.4861  Sterimol/B2: 3.55154  Sterimol/B3: 6.6174
  Sterimol/B4: 6.80572  Sterimol/L: 18.2013 
 
 Surface and Volume Properties
  Accessible surface: 646.129  Positive charged surface: 358.424  Negative charged surface: 287.706  Volume: 384.875
  Hydrophobic surface: 579.665  Hydrophilic surface: 66.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.