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COMGENEX-ZINC06677571

 MMsINC code: MMs01180043
Type: Neutral
Formula: C22H21N3O5
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(Cc1cc2OCOc2cc1)Cc1nccn1C
InChI:   InChI=1/C22H21N3O5/c1-24-7-6-23-21(24)12-25(11-16-3-5-18-20(9-16)30-14-28-18)22(26)10-15-2-4-17-19(8-15)29-13-27-17/h2-9H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -3.26254  SlogP: 3.54097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768891  Sterimol/B1: 2.2165  Sterimol/B2: 4.14421  Sterimol/B3: 4.93907
  Sterimol/B4: 8.70335  Sterimol/L: 17.4654 
 
 Surface and Volume Properties
  Accessible surface: 651.486  Positive charged surface: 461.112  Negative charged surface: 190.374  Volume: 371.25
  Hydrophobic surface: 478.098  Hydrophilic surface: 173.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.