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CHEMDIV-ZINC06737065

 MMsINC code: MMs01005163
Type: Neutral
Formula: C22H27N3O
SMILES:   OC(CN1CCN(CC1)c1cccc(C)c1C)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C22H27N3O/c1-16-4-3-5-21(17(16)2)25-12-10-24(11-13-25)15-22(26)19-7-6-18-8-9-23-20(18)14-19/h3-9,14,22-23,26H,10-13,15H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.84867  SlogP: 3.73584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039819  Sterimol/B1: 2.7682  Sterimol/B2: 3.38257  Sterimol/B3: 3.56344
  Sterimol/B4: 5.71373  Sterimol/L: 19.8008 
 
 Surface and Volume Properties
  Accessible surface: 640.294  Positive charged surface: 419.526  Negative charged surface: 214.65  Volume: 361.125
  Hydrophobic surface: 541.021  Hydrophilic surface: 99.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01005164
CHEMDIV-ZINC06737065