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CHEMBRIDGE-ZINC01061326

 MMsINC code: MMs00656032
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(NC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)ccc1OC
InChI:   InChI=1/C21H23N3O4/c1-13(25)23-18(10-14-12-22-17-7-5-4-6-16(14)17)21(26)24-15-8-9-19(27-2)20(11-15)28-3/h4-9,11-12,18,22H,10H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.98693  SlogP: 2.87097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304126  Sterimol/B1: 2.08167  Sterimol/B2: 3.0633  Sterimol/B3: 3.19003
  Sterimol/B4: 8.64972  Sterimol/L: 18.8779 
 
 Surface and Volume Properties
  Accessible surface: 642.289  Positive charged surface: 447.813  Negative charged surface: 191.84  Volume: 362.5
  Hydrophobic surface: 512.859  Hydrophilic surface: 129.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.