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ENAMINE-ZINC06590839

 MMsINC code: MMs01682101
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1[nH]c2c(n1)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H22N4O2/c1-13(2)18(23-17(25)12-14-8-4-3-5-9-14)19(26)24-20-21-15-10-6-7-11-16(15)22-20/h3-11,13,18H,12H2,1-2H3,(H,23,25)(H2,21,22,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.3411  SlogP: 2.88487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564448  Sterimol/B1: 2.30651  Sterimol/B2: 2.57765  Sterimol/B3: 5.01608
  Sterimol/B4: 7.33824  Sterimol/L: 19.9842 
 
 Surface and Volume Properties
  Accessible surface: 636.933  Positive charged surface: 389.596  Negative charged surface: 247.337  Volume: 342.5
  Hydrophobic surface: 486.259  Hydrophilic surface: 150.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.