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NCID-ZINC01652501

 MMsINC code: MMs02291715
Type: Neutral
Formula: C20H21N3O4
SMILES:   OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.9661  SlogP: 1.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407801  Sterimol/B1: 2.48718  Sterimol/B2: 3.9783  Sterimol/B3: 4.65687
  Sterimol/B4: 8.75861  Sterimol/L: 17.022 
 
 Surface and Volume Properties
  Accessible surface: 634.15  Positive charged surface: 406.688  Negative charged surface: 227.462  Volume: 349.625
  Hydrophobic surface: 458.081  Hydrophilic surface: 176.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02291716
NCID-ZINC01652501