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PUBCHEM-ZINC03724523

 MMsINC code: MMs03057494
Type: Neutral
Formula: C22H23ClN2O
SMILES:   Clc1cc(C(N2CCNCC2)c2c3c(ccc2)cccc3)c(OC)cc1
InChI:   InChI=1/C22H23ClN2O/c1-26-21-10-9-17(23)15-20(21)22(25-13-11-24-12-14-25)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15,22,24H,11-14H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.892 g/mol  logS: -5.60256  SlogP: 4.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427717  Sterimol/B1: 2.75166  Sterimol/B2: 5.7848  Sterimol/B3: 6.39045
  Sterimol/B4: 7.19795  Sterimol/L: 12.0908 
 
 Surface and Volume Properties
  Accessible surface: 583.478  Positive charged surface: 386.259  Negative charged surface: 191.535  Volume: 354.5
  Hydrophobic surface: 551.557  Hydrophilic surface: 31.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057495
PUBCHEM-ZINC03724523