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IFLAB-ZINC04330836

 MMsINC code: MMs02042520
Type: Neutral
Formula: C23H30N4O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1ccc(OC)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O4/c1-26(2)19-8-4-17(5-9-19)21(27-12-14-31-15-13-27)16-24-22(28)23(29)25-18-6-10-20(30-3)11-7-18/h4-11,21H,12-16H2,1-3H3,(H,24,28)(H,25,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -3.6946  SlogP: 1.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593328  Sterimol/B1: 2.38813  Sterimol/B2: 3.15156  Sterimol/B3: 4.63029
  Sterimol/B4: 11.5199  Sterimol/L: 20.2767 
 
 Surface and Volume Properties
  Accessible surface: 743.687  Positive charged surface: 581.819  Negative charged surface: 161.869  Volume: 417.375
  Hydrophobic surface: 632.494  Hydrophilic surface: 111.193
 
 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


MMs02042521
IFLAB-ZINC04330836