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ENAMINE-ZINC02237482

 MMsINC code: MMs01248814
Type: Neutral
Formula: C22H21N5O4
SMILES:   O1c2cc(ccc2OC1)Cn1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3
InChI:   InChI=1/C22H21N5O4/c1-29-9-8-24-22(28)18-19-21(26-15-5-3-2-4-14(15)25-19)27(20(18)23)11-13-6-7-16-17(10-13)31-12-30-16/h2-7,10H,8-9,11-12,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -4.59032  SlogP: 2.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257334  Sterimol/B1: 2.29231  Sterimol/B2: 4.65355  Sterimol/B3: 7.48351
  Sterimol/B4: 9.39428  Sterimol/L: 15.6632 
 
 Surface and Volume Properties
  Accessible surface: 697.815  Positive charged surface: 486.723  Negative charged surface: 211.092  Volume: 383.125
  Hydrophobic surface: 510.358  Hydrophilic surface: 187.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.