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ENAMINE-ZINC03538378

 MMsINC code: MMs01497366
Type: Neutral
Formula: C19H24N4O3
SMILES:   Oc1c(\C=N\NC(=O)c2ccc(N(CC)CC)cc2)c(cnc1C)CO
InChI:   InChI=1/C19H24N4O3/c1-4-23(5-2)16-8-6-14(7-9-16)19(26)22-21-11-17-15(12-24)10-20-13(3)18(17)25/h6-11,24-25H,4-5,12H2,1-3H3,(H,22,26)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -2.5843  SlogP: 2.46442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186055  Sterimol/B1: 2.0753  Sterimol/B2: 3.60532  Sterimol/B3: 4.5305
  Sterimol/B4: 7.06998  Sterimol/L: 18.4038 
 
 Surface and Volume Properties
  Accessible surface: 645.77  Positive charged surface: 458.448  Negative charged surface: 187.323  Volume: 350
  Hydrophobic surface: 426.939  Hydrophilic surface: 218.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.