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ENAMINE-ZINC06648603

MMsINC code: MMs01690130

Type: Neutral
Formula: C22H21N5O4
SMILES:   Oc1cc(O)c(cc1-c1n[nH]c(C(OCC)=O)c1-c1nncn1-c1ccccc1)CC
InChI:   InChI=1/C22H21N5O4/c1-3-13-10-15(17(29)11-16(13)28)19-18(20(25-24-19)22(30)31-4-2)21-26-23-12-27(21)14-8-6-5-7-9-14/h5-12,28-29H,3-4H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -6.03178  SlogP: 3.47467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181337  Sterimol/B1: 2.43086  Sterimol/B2: 4.56451  Sterimol/B3: 4.58789
  Sterimol/B4: 7.84333  Sterimol/L: 16.7142 
 
 Surface and Volume Properties
  Accessible surface: 629.942  Positive charged surface: 402.337  Negative charged surface: 227.604  Volume: 386.5
  Hydrophobic surface: 393.159  Hydrophilic surface: 236.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.