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COMGENEX-ZINC06706249

 MMsINC code: MMs01189358
Type: Tautomer
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1ccccc1OC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O3/c1-27-18-22(19-7-3-5-9-23(19)27)21(20-8-4-6-10-24(20)30-2)17-25(29)26-11-12-28-13-15-31-16-14-28/h3-10,18,21H,11-17H2,1-2H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -3.54052  SlogP: 3.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125976  Sterimol/B1: 2.3276  Sterimol/B2: 2.94089  Sterimol/B3: 7.72313
  Sterimol/B4: 8.11249  Sterimol/L: 19.0698 
 
 Surface and Volume Properties
  Accessible surface: 747.521  Positive charged surface: 576.507  Negative charged surface: 166.239  Volume: 425.125
  Hydrophobic surface: 693.125  Hydrophilic surface: 54.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01189357
COMGENEX-ZINC06706249