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CHEMDIV-ZINC02926282

 MMsINC code: MMs00892490
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25N3O5/c1-27-19-10-15(11-20(28-2)21(19)29-3)25-13-24-17-9-14(6-7-18(17)25)22(26)23-12-16-5-4-8-30-16/h6-7,9-11,13,16H,4-5,8,12H2,1-3H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.51474  SlogP: 2.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416501  Sterimol/B1: 2.07083  Sterimol/B2: 3.04577  Sterimol/B3: 5.55695
  Sterimol/B4: 7.94931  Sterimol/L: 19.7969 
 
 Surface and Volume Properties
  Accessible surface: 719.315  Positive charged surface: 557.731  Negative charged surface: 161.584  Volume: 389.75
  Hydrophobic surface: 617.261  Hydrophilic surface: 102.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.