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ENAMINE-ZINC03263843

 MMsINC code: MMs01338364
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)c1ccccc1NCCCC)C(C(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C22H26N2O4/c1-4-5-13-23-20-12-7-6-11-19(20)22(27)28-16(3)21(26)24-18-10-8-9-17(14-18)15(2)25/h6-12,14,16,23H,4-5,13H2,1-3H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.24318  SlogP: 4.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435367  Sterimol/B1: 2.16646  Sterimol/B2: 2.90478  Sterimol/B3: 5.57753
  Sterimol/B4: 8.94584  Sterimol/L: 20.6406 
 
 Surface and Volume Properties
  Accessible surface: 712.441  Positive charged surface: 448.782  Negative charged surface: 263.658  Volume: 381
  Hydrophobic surface: 560.509  Hydrophilic surface: 151.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.