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CHEMBRIDGE-ZINC04819383

 MMsINC code: MMs00791407
Type: Neutral
Formula: C22H29ClN2O4
SMILES:   Clc1cc(N2CCN(CC2)CC(O)COCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-7-6-17(12-22(21)28-2)15-29-16-20(26)14-24-8-10-25(11-9-24)19-5-3-4-18(23)13-19/h3-7,12-13,20,26H,8-11,14-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -3.90207  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559336  Sterimol/B1: 3.2313  Sterimol/B2: 3.55207  Sterimol/B3: 5.55092
  Sterimol/B4: 7.33491  Sterimol/L: 21.5761 
 
 Surface and Volume Properties
  Accessible surface: 750.702  Positive charged surface: 535.339  Negative charged surface: 215.363  Volume: 407.75
  Hydrophobic surface: 667.334  Hydrophilic surface: 83.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00791408
CHEMBRIDGE-ZINC04819383