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CHEMBRIDGE-ZINC00643443

 MMsINC code: MMs00637568
Type: Neutral
Formula: C21H23N3O5
SMILES:   o1c(ccc1C(OCC)=O)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O5/c1-3-28-21(27)19-9-8-15(29-19)12-23-20(26)18(24-13(2)25)10-14-11-22-17-7-5-4-6-16(14)17/h4-9,11,18,22H,3,10,12H2,1-2H3,(H,23,26)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.44364  SlogP: 2.56757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112301  Sterimol/B1: 2.0373  Sterimol/B2: 5.36883  Sterimol/B3: 7.23611
  Sterimol/B4: 7.46919  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 703.505  Positive charged surface: 438.847  Negative charged surface: 260.649  Volume: 376.25
  Hydrophobic surface: 511.392  Hydrophilic surface: 192.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.