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COMGENEX-ZINC04354053

 MMsINC code: MMs01131930
Type: Neutral
Formula: C22H25ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(on1)C(NC(=O)CCCCCN)Cc1ccccc1
InChI:   InChI=1/C22H25ClN4O2/c23-18-11-7-10-17(15-18)21-26-22(29-27-21)19(14-16-8-3-1-4-9-16)25-20(28)12-5-2-6-13-24/h1,3-4,7-11,15,19H,2,5-6,12-14,24H2,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.921 g/mol  logS: -6.07211  SlogP: 4.40457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560617  Sterimol/B1: 2.33541  Sterimol/B2: 3.88618  Sterimol/B3: 5.06376
  Sterimol/B4: 8.84482  Sterimol/L: 21.178 
 
 Surface and Volume Properties
  Accessible surface: 713.993  Positive charged surface: 429.161  Negative charged surface: 284.832  Volume: 392.75
  Hydrophobic surface: 572.817  Hydrophilic surface: 141.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01131931
COMGENEX-ZINC04354053