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PUBCHEM-ZINC03686870

 MMsINC code: MMs03041696
Type: Neutral
Formula: C22H26Cl2N2O2
SMILES:   Clc1c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2ccc1Cl)CCCCN
InChI:   InChI=1/C22H26Cl2N2O2/c1-3-27-18-11-8-14(13-19(18)28-4-2)21-15(7-5-6-12-25)16-9-10-17(23)20(24)22(16)26-21/h8-11,13,26H,3-7,12,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.368 g/mol  logS: -6.42365  SlogP: 6.22047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194636  Sterimol/B1: 2.63375  Sterimol/B2: 6.10428  Sterimol/B3: 6.51617
  Sterimol/B4: 8.33242  Sterimol/L: 16.9348 
 
 Surface and Volume Properties
  Accessible surface: 730.784  Positive charged surface: 459.743  Negative charged surface: 267.11  Volume: 399.875
  Hydrophobic surface: 590.399  Hydrophilic surface: 140.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03041697
PUBCHEM-ZINC03686870