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COMGENEX-ZINC04372174

 MMsINC code: MMs01133247
Type: Neutral
Formula: C26H30N2O3
SMILES:   O1C(CN(CC1C)C(=O)c1cc(n(c1C)-c1ccccc1OCC)-c1ccccc1)C
InChI:   InChI=1/C26H30N2O3/c1-5-30-25-14-10-9-13-23(25)28-20(4)22(15-24(28)21-11-7-6-8-12-21)26(29)27-16-18(2)31-19(3)17-27/h6-15,18-19H,5,16-17H2,1-4H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.61817  SlogP: 5.10082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183492  Sterimol/B1: 2.01775  Sterimol/B2: 2.23079  Sterimol/B3: 8.56181
  Sterimol/B4: 9.00877  Sterimol/L: 16.4047 
 
 Surface and Volume Properties
  Accessible surface: 709.485  Positive charged surface: 470.154  Negative charged surface: 239.331  Volume: 425.25
  Hydrophobic surface: 604.424  Hydrophilic surface: 105.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.