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ENAMINE-ZINC03482239

 MMsINC code: MMs01466710
Type: Neutral
Formula: C22H20N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)Nc1ccccc1)C
InChI:   InChI=1/C22H20N2O3/c1-14(21(25)23-15-8-3-2-4-9-15)27-22(26)20-16-10-5-6-12-18(16)24-19-13-7-11-17(19)20/h2-6,8-10,12,14H,7,11,13H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -5.25238  SlogP: 3.90744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770488  Sterimol/B1: 2.97251  Sterimol/B2: 3.1391  Sterimol/B3: 5.35755
  Sterimol/B4: 8.82173  Sterimol/L: 17.1936 
 
 Surface and Volume Properties
  Accessible surface: 632.059  Positive charged surface: 369.887  Negative charged surface: 256.883  Volume: 347.375
  Hydrophobic surface: 532.423  Hydrophilic surface: 99.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.