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NCID-ZINC05543882

 MMsINC code: MMs02473170
Type: Tautomer
Formula: C21H23N3O4
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C21H23N3O4/c1-3-28-21(27)17-12-16(19(23-17)18(25)11-13(2)22)15-9-10-24(20(15)26)14-7-5-4-6-8-14/h4-8,11-12,15,23H,3,9-10,22H2,1-2H3/b13-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.56852  SlogP: 2.7571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.090153  Sterimol/B1: 2.50399  Sterimol/B2: 4.4684  Sterimol/B3: 4.46967
  Sterimol/B4: 11.3128  Sterimol/L: 16.8349 
 
 Surface and Volume Properties
  Accessible surface: 683.229  Positive charged surface: 431.778  Negative charged surface: 251.451  Volume: 366.125
  Hydrophobic surface: 496.303  Hydrophilic surface: 186.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02473169
NCID-ZINC05543882