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PUBCHEM-ZINC03687547

 MMsINC code: MMs03042104
Type: Neutral
Formula: C23H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3cc4c(cc3OC)cccc4)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C23H22Cl2N2O/c1-28-21-11-15-7-3-2-6-14(15)10-18(21)23-17(8-4-5-9-26)22-19(25)12-16(24)13-20(22)27-23/h2-3,6-7,10-13,27H,4-5,8-9,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.348 g/mol  logS: -7.59673  SlogP: 6.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262645  Sterimol/B1: 2.29454  Sterimol/B2: 4.57582  Sterimol/B3: 8.30835
  Sterimol/B4: 8.7312  Sterimol/L: 16.712 
 
 Surface and Volume Properties
  Accessible surface: 681.012  Positive charged surface: 393.682  Negative charged surface: 271.242  Volume: 386.375
  Hydrophobic surface: 589.68  Hydrophilic surface: 91.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs03042105
PUBCHEM-ZINC03687547