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COMGENEX-ZINC06663860

 MMsINC code: MMs01176998
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-/m0/s1

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Potential Energy
Epot(MMFF94)=179.365 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: 0.117824  Sterimol/B1: 2.21474  Sterimol/B2: 3.17965  Sterimol/B3: 5.81667
  Sterimol/B4: 9.93689  Sterimol/L: 16.5379 
 
 Surface and Volume Properties
  Accessible surface: 642.479  Positive charged surface: 447.535  Negative charged surface: 194.945  Volume: 371.125
  Hydrophobic surface: 522.527  Hydrophilic surface: 119.952
 
 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.