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ENAMINE-ZINC06598090

 MMsINC code: MMs01682483
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(N\N=C\1/CCCCc2c/1cccc2)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H27N3O/c1-3-25(4-2)19-15-13-18(14-16-19)22(26)24-23-21-12-8-6-10-17-9-5-7-11-20(17)21/h5,7,9,11,13-16H,3-4,6,8,10,12H2,1-2H3,(H,24,26)/b23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -5.51501  SlogP: 4.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348128  Sterimol/B1: 2.40536  Sterimol/B2: 3.12629  Sterimol/B3: 3.73705
  Sterimol/B4: 7.04983  Sterimol/L: 19.0843 
 
 Surface and Volume Properties
  Accessible surface: 639.052  Positive charged surface: 410.791  Negative charged surface: 228.261  Volume: 365.875
  Hydrophobic surface: 528.956  Hydrophilic surface: 110.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.