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PUBCHEM-ZINC05414834

 MMsINC code: MMs03261627
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(C(C(=O)NN\C(=C/C(=O)Nc1ccc(cc1)C)\C)c1ccccc1)C
InChI:   InChI=1/C20H23N3O3/c1-14-9-11-17(12-10-14)21-18(24)13-15(2)22-23-20(25)19(26-3)16-7-5-4-6-8-16/h4-13,19,22H,1-3H3,(H,21,24)(H,23,25)/b15-13-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.42002  SlogP: 2.94132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939023  Sterimol/B1: 2.62629  Sterimol/B2: 4.85375  Sterimol/B3: 4.93713
  Sterimol/B4: 8.20351  Sterimol/L: 16.9169 
 
 Surface and Volume Properties
  Accessible surface: 667.385  Positive charged surface: 414.883  Negative charged surface: 252.502  Volume: 351.125
  Hydrophobic surface: 583.823  Hydrophilic surface: 83.562
 
 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


MMs03261628
PUBCHEM-ZINC05414834