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ENAMINE-ZINC04477321

 MMsINC code: MMs01540455
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CN2C(=O)C(NC2=O)(CC)c2ccccc2)cc1
InChI:   InChI=1/C23H26N4O4/c1-2-23(17-6-4-3-5-7-17)21(29)27(22(30)25-23)16-20(28)24-18-8-10-19(11-9-18)26-12-14-31-15-13-26/h3-11H,2,12-16H2,1H3,(H,24,28)(H,25,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.54669  SlogP: 2.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514904  Sterimol/B1: 2.494  Sterimol/B2: 4.21856  Sterimol/B3: 4.51229
  Sterimol/B4: 6.87927  Sterimol/L: 21.1299 
 
 Surface and Volume Properties
  Accessible surface: 686.27  Positive charged surface: 456.263  Negative charged surface: 230.007  Volume: 398.375
  Hydrophobic surface: 530.159  Hydrophilic surface: 156.111
 
 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.