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IFLAB-ZINC02456891

 MMsINC code: MMs01990036
Type: Neutral
Formula: C26H32N2O3
SMILES:   OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C26H32N2O3/c1-19(20-11-13-22(14-12-20)21-7-3-2-4-8-21)27-15-17-28(18-16-27)25(29)23-9-5-6-10-24(23)26(30)31/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,30,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.48424  SlogP: 5.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833221  Sterimol/B1: 2.07429  Sterimol/B2: 3.71207  Sterimol/B3: 4.80696
  Sterimol/B4: 10.6294  Sterimol/L: 17.6171 
 
 Surface and Volume Properties
  Accessible surface: 715.649  Positive charged surface: 507.378  Negative charged surface: 208.271  Volume: 422.875
  Hydrophobic surface: 593.406  Hydrophilic surface: 122.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.