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COMGENEX-ZINC04572525

 MMsINC code: MMs01147761
Type: Neutral
Formula: C26H31ClN2O
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)C(CC)c1ccccc1)CCCC
InChI:   InChI=1/C26H31ClN2O/c1-3-5-17-29(26(30)24(4-2)21-12-7-6-8-13-21)20-23-15-11-18-28(23)19-22-14-9-10-16-25(22)27/h6-16,18,24H,3-5,17,19-20H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423 g/mol  logS: -6.00792  SlogP: 7.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281236  Sterimol/B1: 2.51923  Sterimol/B2: 3.79705  Sterimol/B3: 7.04779
  Sterimol/B4: 10.9994  Sterimol/L: 15.7253 
 
 Surface and Volume Properties
  Accessible surface: 708.177  Positive charged surface: 417.845  Negative charged surface: 290.332  Volume: 435
  Hydrophobic surface: 634.489  Hydrophilic surface: 73.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.