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NCID-ZINC01856485

 MMsINC code: MMs02372143
Type: Tautomer
Formula: C20H21N3O4
SMILES:   OC=1NC(NC(=O)C=1NC(OCc1ccccc1)=O)CCc1ccccc1
InChI:   InChI=1/C20H21N3O4/c24-18-17(23-20(26)27-13-15-9-5-2-6-10-15)19(25)22-16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16,21,24H,11-13H2,(H,22,25)(H,23,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.90946  SlogP: 2.58457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693348  Sterimol/B1: 2.50128  Sterimol/B2: 3.83552  Sterimol/B3: 4.28006
  Sterimol/B4: 8.73094  Sterimol/L: 18.4208 
 
 Surface and Volume Properties
  Accessible surface: 650.043  Positive charged surface: 395.172  Negative charged surface: 254.871  Volume: 348.375
  Hydrophobic surface: 474.656  Hydrophilic surface: 175.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs02372141
NCID-ZINC01856485