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PUBCHEM-ZINC03687552

 MMsINC code: MMs03042108
Type: Neutral
Formula: C23H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccc4c(cccc4)c3OC)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C23H22Cl2N2O/c1-28-23-16-7-3-2-6-14(16)9-10-18(23)22-17(8-4-5-11-26)21-19(25)12-15(24)13-20(21)27-22/h2-3,6-7,9-10,12-13,27H,4-5,8,11,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0474 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: 0.143155  Sterimol/B1: 2.00529  Sterimol/B2: 4.83426  Sterimol/B3: 6.01506
  Sterimol/B4: 9.61864  Sterimol/L: 15.8658 
 
 Surface and Volume Properties
  Accessible surface: 650.973  Positive charged surface: 373.01  Negative charged surface: 266.661  Volume: 388.125
  Hydrophobic surface: 555.364  Hydrophilic surface: 95.609
 
 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


MMs03042109
PUBCHEM-ZINC03687552