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ENAMINE-ZINC03340960

 MMsINC code: MMs01383118
Type: Neutral
Formula: C22H21N3O5
SMILES:   O=C1N(CC(C1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O)Cc1ccccc1
InChI:   InChI=1/C22H21N3O5/c26-19-13-25(18-9-5-4-8-17(18)23-19)21(28)14-30-22(29)16-10-20(27)24(12-16)11-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -3.8618  SlogP: 1.83  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616276  Sterimol/B1: 2.52988  Sterimol/B2: 3.61035  Sterimol/B3: 4.1246
  Sterimol/B4: 8.70106  Sterimol/L: 17.3778 
 
 Surface and Volume Properties
  Accessible surface: 667.6  Positive charged surface: 416.735  Negative charged surface: 250.865  Volume: 373.125
  Hydrophobic surface: 495.719  Hydrophilic surface: 171.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.