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ENAMINE-ZINC03389345

 MMsINC code: MMs01412685
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C
InChI:   InChI=1/C22H23N3O4/c1-12-10-13(2)25(24-12)18-8-6-17(7-9-18)22(28)29-11-19(27)21-14(3)20(16(5)26)15(4)23-21/h6-10,23H,11H2,1-5H3

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Potential Energy
Epot(MMFF94)=113.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.02882  SlogP: 3.67638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189224  Sterimol/B1: 2.27772  Sterimol/B2: 2.44337  Sterimol/B3: 4.39422
  Sterimol/B4: 6.81952  Sterimol/L: 21.829 
 
 Surface and Volume Properties
  Accessible surface: 702.816  Positive charged surface: 405.749  Negative charged surface: 297.067  Volume: 381.125
  Hydrophobic surface: 561.25  Hydrophilic surface: 141.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.