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PUBCHEM-ZINC05861766

 MMsINC code: MMs03422194
Type: Neutral
Formula: C22H25N3O5
SMILES:   o1c(C)c(cc1C(OC)=O)-c1cnc(nc1-c1ccc(OCCCC)c(C)c1O)N
InChI:   InChI=1/C22H25N3O5/c1-5-6-9-29-17-8-7-14(20(26)12(17)2)19-16(11-24-22(23)25-19)15-10-18(21(27)28-4)30-13(15)3/h7-8,10-11,26H,5-6,9H2,1-4H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -6.77171  SlogP: 4.27374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106999  Sterimol/B1: 3.11789  Sterimol/B2: 5.0235  Sterimol/B3: 5.84694
  Sterimol/B4: 8.79323  Sterimol/L: 17.2512 
 
 Surface and Volume Properties
  Accessible surface: 712.956  Positive charged surface: 521.758  Negative charged surface: 188.481  Volume: 391.5
  Hydrophobic surface: 496.488  Hydrophilic surface: 216.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.