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ASINEX-ZINC05019806

 MMsINC code: MMs00437928
Type: Neutral
Formula: C22H29ClN2O3
SMILES:   Clc1cc(ccc1)COc1ccc(cc1OC)CNCCCN1CCOCC1
InChI:   InChI=1/C22H29ClN2O3/c1-26-22-15-18(16-24-8-3-9-25-10-12-27-13-11-25)6-7-21(22)28-17-19-4-2-5-20(23)14-19/h2,4-7,14-15,24H,3,8-13,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.938 g/mol  logS: -4.11947  SlogP: 4.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483028  Sterimol/B1: 2.2927  Sterimol/B2: 2.29409  Sterimol/B3: 6.2243
  Sterimol/B4: 8.61804  Sterimol/L: 22.8046 
 
 Surface and Volume Properties
  Accessible surface: 756.959  Positive charged surface: 544.701  Negative charged surface: 212.257  Volume: 400.25
  Hydrophobic surface: 702.963  Hydrophilic surface: 53.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00437929
ASINEX-ZINC05019806