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ENAMINE-ZINC06604489

 MMsINC code: MMs01684490
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCCC(=O)Nc1ccc(N2CCCC2)cc1
InChI:   InChI=1/C22H24N4O2/c27-21(23-16-10-12-17(13-11-16)26-14-3-4-15-26)9-5-8-20-24-19-7-2-1-6-18(19)22(28)25-20/h1-2,6-7,10-13H,3-5,8-9,14-15H2,(H,23,27)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.63328  SlogP: 3.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156018  Sterimol/B1: 3.00528  Sterimol/B2: 3.02313  Sterimol/B3: 3.67332
  Sterimol/B4: 7.1905  Sterimol/L: 21.138 
 
 Surface and Volume Properties
  Accessible surface: 678.756  Positive charged surface: 463.032  Negative charged surface: 215.724  Volume: 366.875
  Hydrophobic surface: 540.319  Hydrophilic surface: 138.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.