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PUBCHEM-ZINC05273905

 MMsINC code: MMs03229201
Type: Neutral
Formula: C20H21N3O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.39895  SlogP: 1.84974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136247  Sterimol/B1: 2.34016  Sterimol/B2: 3.11563  Sterimol/B3: 5.14839
  Sterimol/B4: 8.43319  Sterimol/L: 15.4659 
 
 Surface and Volume Properties
  Accessible surface: 606.289  Positive charged surface: 346.033  Negative charged surface: 256.284  Volume: 339.75
  Hydrophobic surface: 413.376  Hydrophilic surface: 192.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.