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ENAMINE-ZINC06586905

 MMsINC code: MMs01678741
Type: Neutral
Formula: C22H29N3O3
SMILES:   O=C(NC(C(C)C)C(=O)N(C(C)C)CC(=O)N)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H29N3O3/c1-14(2)21(22(28)25(15(3)4)13-19(23)26)24-20(27)12-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15,21H,12-13H2,1-4H3,(H2,23,26)(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -5.20067  SlogP: 2.24537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966136  Sterimol/B1: 2.73092  Sterimol/B2: 3.7695  Sterimol/B3: 4.576
  Sterimol/B4: 7.28403  Sterimol/L: 17.5886 
 
 Surface and Volume Properties
  Accessible surface: 641.932  Positive charged surface: 413.958  Negative charged surface: 220.303  Volume: 382.375
  Hydrophobic surface: 442.741  Hydrophilic surface: 199.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.