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PUBCHEM-ZINC06896960

 MMsINC code: MMs03894517
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)c2nc3c(cc2)cccc3)CO)cc1
InChI:   InChI=1/C23H24N4O4/c28-15-21(26-22(29)20-10-5-16-3-1-2-4-19(16)25-20)23(30)24-17-6-8-18(9-7-17)27-11-13-31-14-12-27/h1-10,21,28H,11-15H2,(H,24,30)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.28525  SlogP: 1.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347773  Sterimol/B1: 2.74751  Sterimol/B2: 3.47983  Sterimol/B3: 3.96883
  Sterimol/B4: 8.40334  Sterimol/L: 20.9522 
 
 Surface and Volume Properties
  Accessible surface: 713.583  Positive charged surface: 472.53  Negative charged surface: 235.517  Volume: 394.5
  Hydrophobic surface: 551.528  Hydrophilic surface: 162.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.