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PUBCHEM-ZINC05955154

 MMsINC code: MMs03458927
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1c2n3c4C5N(CCc4c2ccc1)CC=CC5(CC3(O)C(OC)=O)CC
InChI:   InChI=1/C22H26N2O4/c1-4-21-10-6-11-23-12-9-15-14-7-5-8-16(27-2)17(14)24(18(15)19(21)23)22(26,13-21)20(25)28-3/h5-8,10,19,26H,4,9,11-13H2,1-3H3/t19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.56774  SlogP: 3.14407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223589  Sterimol/B1: 2.76644  Sterimol/B2: 3.93898  Sterimol/B3: 5.45427
  Sterimol/B4: 8.33015  Sterimol/L: 12.9993 
 
 Surface and Volume Properties
  Accessible surface: 575.268  Positive charged surface: 446  Negative charged surface: 125.216  Volume: 362.625
  Hydrophobic surface: 488.606  Hydrophilic surface: 86.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03458928
PUBCHEM-ZINC05955154