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ENAMINE-ZINC05694000

 MMsINC code: MMs01634312
Type: Neutral
Formula: C22H27N3O3
SMILES:   Oc1ccc(N2CCN(CC2)C(=O)C(NC(=O)c2ccccc2)C(C)C)cc1
InChI:   InChI=1/C22H27N3O3/c1-16(2)20(23-21(27)17-6-4-3-5-7-17)22(28)25-14-12-24(13-15-25)18-8-10-19(26)11-9-18/h3-11,16,20,26H,12-15H2,1-2H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.83698  SlogP: 2.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573481  Sterimol/B1: 2.1142  Sterimol/B2: 3.67799  Sterimol/B3: 4.77314
  Sterimol/B4: 6.74689  Sterimol/L: 20.8089 
 
 Surface and Volume Properties
  Accessible surface: 648.092  Positive charged surface: 413.329  Negative charged surface: 234.762  Volume: 376.625
  Hydrophobic surface: 503.585  Hydrophilic surface: 144.507
 
 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.