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COMGENEX-ZINC06837912

 MMsINC code: MMs01216080
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H30N2O3/c1-4-17-8-7-9-19-21(16-26-25(17)19)20(15-24(28)27-12-5-6-13-27)18-10-11-22(29-2)23(14-18)30-3/h7-11,14,16,20,26H,4-6,12-13,15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.6296  SlogP: 4.89187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282858  Sterimol/B1: 2.20052  Sterimol/B2: 2.84829  Sterimol/B3: 6.69904
  Sterimol/B4: 12.7317  Sterimol/L: 15.827 
 
 Surface and Volume Properties
  Accessible surface: 719.446  Positive charged surface: 544.635  Negative charged surface: 171.555  Volume: 412.875
  Hydrophobic surface: 634.981  Hydrophilic surface: 84.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.