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COMGENEX-ZINC06740142

 MMsINC code: MMs01198984
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(CC)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H32N2O3/c1-6-16(3)27-24(28)14-20(18-11-12-22(29-4)23(13-18)30-5)21-15-26-25-17(7-2)9-8-10-19(21)25/h8-13,15-16,20,26H,6-7,14H2,1-5H3,(H,27,28)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.0394  SlogP: 5.18417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219092  Sterimol/B1: 2.66987  Sterimol/B2: 4.22865  Sterimol/B3: 7.0867
  Sterimol/B4: 9.32944  Sterimol/L: 16.536 
 
 Surface and Volume Properties
  Accessible surface: 735.462  Positive charged surface: 538.541  Negative charged surface: 192.931  Volume: 419.75
  Hydrophobic surface: 602.409  Hydrophilic surface: 133.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.