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ENAMINE-ZINC03277522

MMsINC code: MMs01346037

Type: Neutral
Formula: C18H17N3O2
SMILES:   O(CC(=O)Nc1ccc(cc1C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H17N3O2/c1-12-7-8-15(13(2)9-12)21-17(22)10-23-18-14-5-3-4-6-16(14)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.5798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -5.12688  SlogP: 3.26414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160602  Sterimol/B1: 2.85713  Sterimol/B2: 2.925  Sterimol/B3: 3.15795
  Sterimol/B4: 6.71039  Sterimol/L: 18.0666 
 
 Surface and Volume Properties
  Accessible surface: 579.142  Positive charged surface: 364.258  Negative charged surface: 210.047  Volume: 297.75
  Hydrophobic surface: 468.707  Hydrophilic surface: 110.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.