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ENAMINE-ZINC03321586

 MMsINC code: MMs01370450
Type: Neutral
Formula: C22H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccccc2)cc1
InChI:   InChI=1/C22H24N4O4/c1-22(16-5-3-2-4-6-16)20(28)26(21(29)24-22)15-19(27)23-17-7-9-18(10-8-17)25-11-13-30-14-12-25/h2-10H,11-15H2,1H3,(H,23,27)(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.34492  SlogP: 2.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670708  Sterimol/B1: 3.50214  Sterimol/B2: 4.06546  Sterimol/B3: 4.77738
  Sterimol/B4: 7.22381  Sterimol/L: 18.1909 
 
 Surface and Volume Properties
  Accessible surface: 675.555  Positive charged surface: 450.225  Negative charged surface: 225.331  Volume: 381.875
  Hydrophobic surface: 510.13  Hydrophilic surface: 165.425
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.