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COMGENEX-ZINC06663859

 MMsINC code: MMs01176997
Type: Neutral
Formula: C22H21N3O5
SMILES:   O1c2c(OCC1CN(C(=O)c1cc3OCOc3cc1)Cc1nccn1C)cccc2
InChI:   InChI=1/C22H21N3O5/c1-24-9-8-23-21(24)12-25(11-16-13-27-17-4-2-3-5-19(17)30-16)22(26)15-6-7-18-20(10-15)29-14-28-18/h2-10,16H,11-14H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -3.52201  SlogP: 3.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174242  Sterimol/B1: 2.39189  Sterimol/B2: 4.2779  Sterimol/B3: 5.37991
  Sterimol/B4: 9.28581  Sterimol/L: 17.1201 
 
 Surface and Volume Properties
  Accessible surface: 625.05  Positive charged surface: 435.19  Negative charged surface: 189.86  Volume: 371.75
  Hydrophobic surface: 512.682  Hydrophilic surface: 112.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.