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ENAMINE-ZINC02291687

MMsINC code: MMs01249477

Type: Neutral
Formula: C22H21N5O
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(-c2cccc(C)c2C)c1N)cccc3
InChI:   InChI=1/C22H21N5O/c1-4-12-24-22(28)18-19-21(26-16-10-6-5-9-15(16)25-19)27(20(18)23)17-11-7-8-13(2)14(17)3/h4-11H,1,12,23H2,2-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -5.67916  SlogP: 3.68854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120591  Sterimol/B1: 2.73449  Sterimol/B2: 2.97588  Sterimol/B3: 5.8053
  Sterimol/B4: 10.3091  Sterimol/L: 16.1296 
 
 Surface and Volume Properties
  Accessible surface: 668.811  Positive charged surface: 394.404  Negative charged surface: 274.407  Volume: 367
  Hydrophobic surface: 483.096  Hydrophilic surface: 185.715
 
 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.