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COMGENEX-ZINC06724279

 MMsINC code: MMs01194921
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O3/c1-5-12-24-23(26)14-18(16-10-11-21(27-3)22(13-16)28-4)19-15-25(2)20-9-7-6-8-17(19)20/h6-11,13,15,18H,5,12,14H2,1-4H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.93051  SlogP: 4.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254305  Sterimol/B1: 2.73539  Sterimol/B2: 4.9603  Sterimol/B3: 5.62281
  Sterimol/B4: 9.62054  Sterimol/L: 17.5116 
 
 Surface and Volume Properties
  Accessible surface: 700.736  Positive charged surface: 535.528  Negative charged surface: 162.863  Volume: 386.875
  Hydrophobic surface: 620.495  Hydrophilic surface: 80.241
 
 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.