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IFLAB-ZINC05152983

 MMsINC code: MMs02074400
Type: Neutral
Formula: C25H28N2O3
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)CCc1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O3/c1-29-22-11-8-19(9-12-22)10-13-25(28)26-17-23(24-7-4-16-30-24)27-15-14-20-5-2-3-6-21(20)18-27/h2-9,11-12,16,23H,10,13-15,17-18H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.89391  SlogP: 4.49844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669101  Sterimol/B1: 2.75474  Sterimol/B2: 5.15096  Sterimol/B3: 6.12174
  Sterimol/B4: 6.81999  Sterimol/L: 19.0929 
 
 Surface and Volume Properties
  Accessible surface: 730.21  Positive charged surface: 472.066  Negative charged surface: 258.144  Volume: 408.875
  Hydrophobic surface: 675.432  Hydrophilic surface: 54.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02074401
IFLAB-ZINC05152983