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ENAMINE-ZINC03487812

 MMsINC code: MMs01469401
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1NNC(=CC1)C(OC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)=O
InChI:   InChI=1/C21H21N3O4/c1-13-8-9-14(2)17(12-13)22-20(26)19(15-6-4-3-5-7-15)28-21(27)16-10-11-18(25)24-23-16/h3-10,12,19,23H,11H2,1-2H3,(H,22,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.86942  SlogP: 2.53034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151581  Sterimol/B1: 2.43855  Sterimol/B2: 3.37306  Sterimol/B3: 6.31028
  Sterimol/B4: 9.65191  Sterimol/L: 16.953 
 
 Surface and Volume Properties
  Accessible surface: 660.63  Positive charged surface: 400.049  Negative charged surface: 260.581  Volume: 356.75
  Hydrophobic surface: 492.704  Hydrophilic surface: 167.926
 
 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: no related molecules available.