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ENAMINE-ZINC02661155

 MMsINC code: MMs01282276
Type: Neutral
Formula: C22H24N6O4
SMILES:   o1nc(NC(=O)CN2C(=O)c3n(cnc3N(Cc3ccccc3)C2=O)CC(C)C)cc1C
InChI:   InChI=1/C22H24N6O4/c1-14(2)10-26-13-23-20-19(26)21(30)28(12-18(29)24-17-9-15(3)32-25-17)22(31)27(20)11-16-7-5-4-6-8-16/h4-9,13-14H,10-12H2,1-3H3,(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.472 g/mol  logS: -4.45441  SlogP: 3.58942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118779  Sterimol/B1: 2.41912  Sterimol/B2: 5.64327  Sterimol/B3: 6.94685
  Sterimol/B4: 7.24255  Sterimol/L: 17.491 
 
 Surface and Volume Properties
  Accessible surface: 718.206  Positive charged surface: 453.587  Negative charged surface: 264.618  Volume: 401.375
  Hydrophobic surface: 529.105  Hydrophilic surface: 189.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.