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PUBCHEM-ZINC03687123

 MMsINC code: MMs03041846
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1cc(c2[nH]c(-c3cc(OC)c(OC)cc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C21H25ClN2O2/c1-13-10-15(22)12-17-16(6-4-5-9-23)21(24-20(13)17)14-7-8-18(25-2)19(11-14)26-3/h7-8,10-12,24H,4-6,9,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.19541  SlogP: 5.09529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168439  Sterimol/B1: 2.72621  Sterimol/B2: 4.10055  Sterimol/B3: 4.58101
  Sterimol/B4: 10.5204  Sterimol/L: 16.4575 
 
 Surface and Volume Properties
  Accessible surface: 662.536  Positive charged surface: 459.651  Negative charged surface: 198.009  Volume: 367.375
  Hydrophobic surface: 562.295  Hydrophilic surface: 100.241
 
 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


MMs03041847
PUBCHEM-ZINC03687123