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ENAMINE-ZINC06602218

 MMsINC code: MMs01683363
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1N(CC(=O)c2ccc(NC(=O)C)cc2)C(=O)NC12CCc1c(C2)cccc1
InChI:   InChI=1/C22H21N3O4/c1-14(26)23-18-8-6-16(7-9-18)19(27)13-25-20(28)22(24-21(25)29)11-10-15-4-2-3-5-17(15)12-22/h2-9H,10-13H2,1H3,(H,23,26)(H,24,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.5582  SlogP: 2.30714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740934  Sterimol/B1: 3.41712  Sterimol/B2: 4.06685  Sterimol/B3: 4.75871
  Sterimol/B4: 6.21394  Sterimol/L: 19.3064 
 
 Surface and Volume Properties
  Accessible surface: 646.296  Positive charged surface: 385.942  Negative charged surface: 260.354  Volume: 362.625
  Hydrophobic surface: 482.665  Hydrophilic surface: 163.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.