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CHEMBRIDGE-ZINC04539416

 MMsINC code: MMs00770958
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(=O)C(NC23CC4CC(C2)CC(C3)C4)CC1=O
InChI:   InChI=1/C22H26N2O4/c25-20-7-17(23-22-8-14-3-15(9-22)5-16(4-14)10-22)21(26)24(20)11-13-1-2-18-19(6-13)28-12-27-18/h1-2,6,14-17,23H,3-5,7-12H2/t14-,15+,16-,17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.39161  SlogP: 2.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899782  Sterimol/B1: 2.71667  Sterimol/B2: 3.42207  Sterimol/B3: 5.53885
  Sterimol/B4: 5.76059  Sterimol/L: 17.6162 
 
 Surface and Volume Properties
  Accessible surface: 603.865  Positive charged surface: 438.221  Negative charged surface: 165.644  Volume: 358.25
  Hydrophobic surface: 472.036  Hydrophilic surface: 131.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.