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ENAMINE-ZINC05576953

MMsINC code: MMs01624576

Type: Neutral
Formula: C18H20N4O3
SMILES:   O(CC(O)=O)c1ccccc1\C=N\N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H20N4O3/c23-18(24)14-25-16-6-2-1-5-15(16)13-20-22-11-9-21(10-12-22)17-7-3-4-8-19-17/h1-8,13H,9-12,14H2,(H,23,24)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=158.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.22856  SlogP: 1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389186  Sterimol/B1: 2.4246  Sterimol/B2: 2.99736  Sterimol/B3: 3.95365
  Sterimol/B4: 9.28594  Sterimol/L: 17.6452 
 
 Surface and Volume Properties
  Accessible surface: 600.767  Positive charged surface: 431.307  Negative charged surface: 169.46  Volume: 325.25
  Hydrophobic surface: 471.378  Hydrophilic surface: 129.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01624577
ENAMINE-ZINC05576953