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ENAMINE-ZINC02721371

 MMsINC code: MMs01286334
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccccc1C(=O)NC(C)c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C22H27N3O2/c1-4-5-10-15-25-19-13-8-7-12-18(19)24-21(25)16(2)23-22(26)17-11-6-9-14-20(17)27-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.38145  SlogP: 5.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126773  Sterimol/B1: 2.11206  Sterimol/B2: 2.92533  Sterimol/B3: 5.75777
  Sterimol/B4: 11.7317  Sterimol/L: 15.8058 
 
 Surface and Volume Properties
  Accessible surface: 686.586  Positive charged surface: 464.885  Negative charged surface: 221.702  Volume: 376.75
  Hydrophobic surface: 595.785  Hydrophilic surface: 90.801
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.