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PUBCHEM-ZINC03739922

 MMsINC code: MMs03066099
Type: Neutral
Formula: C23H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccc4c(cccc4)c3OC)c2CCCCN)c(Cl)cc1
InChI:   InChI=1/C23H22Cl2N2O/c1-28-23-15-7-3-2-6-14(15)9-10-17(23)21-16(8-4-5-13-26)20-18(24)11-12-19(25)22(20)27-21/h2-3,6-7,9-12,27H,4-5,8,13,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6797 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: 0.146919  Sterimol/B1: 2.01753  Sterimol/B2: 5.31206  Sterimol/B3: 6.34679
  Sterimol/B4: 9.30951  Sterimol/L: 15.395 
 
 Surface and Volume Properties
  Accessible surface: 659.054  Positive charged surface: 374.427  Negative charged surface: 271.31  Volume: 388.375
  Hydrophobic surface: 569.347  Hydrophilic surface: 89.707
 
 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


MMs03066100
PUBCHEM-ZINC03739922