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IFLAB-ZINC02456960

 MMsINC code: MMs01990105
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1cc(ccc1OC)C(N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C22H26N2O5/c1-15(18-8-9-19(28-2)20(14-18)29-3)23-10-12-24(13-11-23)21(25)16-4-6-17(7-5-16)22(26)27/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.63702  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932088  Sterimol/B1: 2.24342  Sterimol/B2: 4.38696  Sterimol/B3: 4.76734
  Sterimol/B4: 7.32167  Sterimol/L: 20.4538 
 
 Surface and Volume Properties
  Accessible surface: 669.874  Positive charged surface: 482.61  Negative charged surface: 187.264  Volume: 380.75
  Hydrophobic surface: 504.813  Hydrophilic surface: 165.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.