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ENAMINE-ZINC05797783

 MMsINC code: MMs01640150
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCCc2ccccc2)C1=O)CC
InChI:   InChI=1/C22H25N3O4/c1-3-22(17-9-11-18(29-2)12-10-17)20(27)25(21(28)24-22)15-19(26)23-14-13-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,23,26)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.38369  SlogP: 2.52267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600039  Sterimol/B1: 2.5691  Sterimol/B2: 3.04509  Sterimol/B3: 5.48253
  Sterimol/B4: 6.42321  Sterimol/L: 22.0707 
 
 Surface and Volume Properties
  Accessible surface: 695.878  Positive charged surface: 442.808  Negative charged surface: 253.07  Volume: 381.625
  Hydrophobic surface: 547.568  Hydrophilic surface: 148.31
 
 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.