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MAYBRIDGE-ZINC04336815

 MMsINC code: MMs02168934
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1ccc(OCCCN2CCN(CC2)c2c3c([nH]cc3)ccc2)cc1
InChI:   InChI=1/C21H24ClN3O/c22-17-5-7-18(8-6-17)26-16-2-11-24-12-14-25(15-13-24)21-4-1-3-20-19(21)9-10-23-20/h1,3-10,23H,2,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -4.4297  SlogP: 4.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431853  Sterimol/B1: 2.49209  Sterimol/B2: 3.75582  Sterimol/B3: 3.78084
  Sterimol/B4: 6.61012  Sterimol/L: 21.8381 
 
 Surface and Volume Properties
  Accessible surface: 666.553  Positive charged surface: 413.794  Negative charged surface: 248.576  Volume: 362
  Hydrophobic surface: 595.497  Hydrophilic surface: 71.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02168935
MAYBRIDGE-ZINC04336815