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ENAMINE-ZINC02641980

 MMsINC code: MMs01269549
Type: Neutral
Formula: C22H21N3O5
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C22H21N3O5/c1-13(26)15-6-5-7-16(12-15)23-21(28)14(2)30-20(27)11-10-19-24-18-9-4-3-8-17(18)22(29)25-19/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)(H,24,25,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.99937  SlogP: 3.0132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313804  Sterimol/B1: 2.1244  Sterimol/B2: 2.48833  Sterimol/B3: 4.74912
  Sterimol/B4: 9.32578  Sterimol/L: 20.1963 
 
 Surface and Volume Properties
  Accessible surface: 704.452  Positive charged surface: 418.308  Negative charged surface: 286.144  Volume: 378
  Hydrophobic surface: 491.88  Hydrophilic surface: 212.572
 
 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.