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ENAMINE-ZINC06946590

 MMsINC code: MMs01716146
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)COc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C22H21N5O4/c1-29-18-9-8-15(10-19(18)30-2)11-23-20(28)13-31-22-17-12-26-27(21(17)24-14-25-22)16-6-4-3-5-7-16/h3-10,12,14H,11,13H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -5.4557  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369444  Sterimol/B1: 2.29622  Sterimol/B2: 3.98989  Sterimol/B3: 4.16628
  Sterimol/B4: 6.91326  Sterimol/L: 23.7723 
 
 Surface and Volume Properties
  Accessible surface: 743.639  Positive charged surface: 532.067  Negative charged surface: 205.615  Volume: 392.125
  Hydrophobic surface: 596.387  Hydrophilic surface: 147.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.