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ANALYTICONDISCOVERY-ZINC04236506

 MMsINC code: MMs00032379
Type: Neutral
Formula: C25H32N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C25H32N2O4/c1-17(2)19-10-12-20(13-11-19)27-25(28)31-22-16-30-23-21(15-29-24(22)23)26-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21-24,26H,6,9,14-16H2,1-2H3,(H,27,28)/t21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -5.54919  SlogP: 4.11567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183009  Sterimol/B1: 2.38852  Sterimol/B2: 3.70842  Sterimol/B3: 4.77719
  Sterimol/B4: 5.10016  Sterimol/L: 26.4266 
 
 Surface and Volume Properties
  Accessible surface: 784.472  Positive charged surface: 552.25  Negative charged surface: 232.222  Volume: 428.875
  Hydrophobic surface: 650.96  Hydrophilic surface: 133.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032380
ANALYTICONDISCOVERY-ZINC04236506