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PUBCHEM-ZINC00801021

 MMsINC code: MMs02738469
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)CC(C)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H26N2O4/c1-14(2)12-20(26)25-21(16-8-10-18(28-3)19(13-16)29-4)17-9-7-15-6-5-11-24-22(15)23(17)27/h5-11,13-14,21,27H,12H2,1-4H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.86583  SlogP: 4.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263516  Sterimol/B1: 3.77547  Sterimol/B2: 4.06481  Sterimol/B3: 5.77932
  Sterimol/B4: 10.1415  Sterimol/L: 15.6917 
 
 Surface and Volume Properties
  Accessible surface: 691.914  Positive charged surface: 506.225  Negative charged surface: 180.29  Volume: 387.5
  Hydrophobic surface: 564.063  Hydrophilic surface: 127.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.