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ENAMINE-ZINC06657735

 MMsINC code: MMs01694913
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CC)c1cc(ccc1O)C(=O)CCC(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H27N3O4/c1-4-30-20-13-15(9-10-19(20)28)18(27)11-12-21(29)26-22(14(2)3)23-24-16-7-5-6-8-17(16)25-23/h5-10,13-14,22,28H,4,11-12H2,1-3H3,(H,24,25)(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.39201  SlogP: 4.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049614  Sterimol/B1: 2.47509  Sterimol/B2: 3.96217  Sterimol/B3: 5.24573
  Sterimol/B4: 7.51957  Sterimol/L: 21.2324 
 
 Surface and Volume Properties
  Accessible surface: 736.263  Positive charged surface: 480.937  Negative charged surface: 255.326  Volume: 400.875
  Hydrophobic surface: 522.477  Hydrophilic surface: 213.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.