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IFLAB-ZINC05299827

MMsINC code: MMs02090335

Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(Nc1c2c([nH]c1)cccc2)N1CCc2c(C1)cccc2
InChI:   InChI=1/C18H17N3O/c22-18(20-17-11-19-16-8-4-3-7-15(16)17)21-10-9-13-5-1-2-6-14(13)12-21/h1-8,11,19H,9-10,12H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -3.56387  SlogP: 4.02447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032536  Sterimol/B1: 2.097  Sterimol/B2: 3.51501  Sterimol/B3: 4.37013
  Sterimol/B4: 5.83181  Sterimol/L: 16.2394 
 
 Surface and Volume Properties
  Accessible surface: 534.452  Positive charged surface: 321.144  Negative charged surface: 207.868  Volume: 285.125
  Hydrophobic surface: 451.165  Hydrophilic surface: 83.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.