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ENAMINE-ZINC04371965

 MMsINC code: MMs01539060
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C22H25N3O5/c1-15(2)23-22(29)25-19(26)14-30-20(27)13-18(16-9-5-3-6-10-16)24-21(28)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,24,28)(H2,23,25,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.64452  SlogP: 2.4207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477029  Sterimol/B1: 2.56562  Sterimol/B2: 5.09778  Sterimol/B3: 6.62582
  Sterimol/B4: 6.99018  Sterimol/L: 19.8632 
 
 Surface and Volume Properties
  Accessible surface: 750.808  Positive charged surface: 457.456  Negative charged surface: 293.352  Volume: 395
  Hydrophobic surface: 550.225  Hydrophilic surface: 200.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.