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ENAMINE-ZINC05797904

 MMsINC code: MMs01640237
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O5/c1-4-22(16-8-10-17(29-2)11-9-16)20(27)25(21(28)24-22)14-19(26)23-13-15-6-5-7-18(12-15)30-3/h5-12H,4,13-14H2,1-3H3,(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)=76.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.3726  SlogP: 2.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572668  Sterimol/B1: 2.41467  Sterimol/B2: 4.0686  Sterimol/B3: 4.98352
  Sterimol/B4: 7.35719  Sterimol/L: 22.1518 
 
 Surface and Volume Properties
  Accessible surface: 696.774  Positive charged surface: 474.681  Negative charged surface: 222.093  Volume: 387.25
  Hydrophobic surface: 535.49  Hydrophilic surface: 161.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.