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ENAMINE-ZINC03237739

 MMsINC code: MMs01322974
Type: Neutral
Formula: C22H24N6O2
SMILES:   O=C1CN(NC(=O)c2ccc(N(CC)CC)cc2)C(N)=C1c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H24N6O2/c1-3-27(4-2)15-11-9-14(10-12-15)22(30)26-28-13-18(29)19(20(28)23)21-24-16-7-5-6-8-17(16)25-21/h5-12H,3-4,13,23H2,1-2H3,(H,24,25)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -4.7136  SlogP: 2.2661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468213  Sterimol/B1: 2.44566  Sterimol/B2: 3.29695  Sterimol/B3: 6.35239
  Sterimol/B4: 6.6445  Sterimol/L: 21.36 
 
 Surface and Volume Properties
  Accessible surface: 693.714  Positive charged surface: 448.193  Negative charged surface: 245.521  Volume: 389.625
  Hydrophobic surface: 473.137  Hydrophilic surface: 220.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.