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PUBCHEM-ZINC03659244

 MMsINC code: MMs03035651
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C/1\NC(=O)N(CC(=O)Nc2cc(ccc2)C)C\1=O
InChI:   InChI=1/C23H24N4O4/c1-16-3-2-4-18(13-16)24-21(28)15-27-22(29)20(25-23(27)30)14-17-5-7-19(8-6-17)26-9-11-31-12-10-26/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)(H,25,30)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.063  SlogP: 2.36302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272333  Sterimol/B1: 2.3667  Sterimol/B2: 4.05049  Sterimol/B3: 5.50117
  Sterimol/B4: 5.58684  Sterimol/L: 22.6841 
 
 Surface and Volume Properties
  Accessible surface: 713.986  Positive charged surface: 467.6  Negative charged surface: 246.386  Volume: 394.25
  Hydrophobic surface: 549.086  Hydrophilic surface: 164.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.