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NCID-ZINC01656437

MMsINC code: MMs02294936

Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C1N2C(Cc3c([nH]c4c3cccc4)C2CC)C(=O)NC1C
InChI:   InChI=1/C17H19N3O2/c1-3-13-15-11(10-6-4-5-7-12(10)19-15)8-14-16(21)18-9(2)17(22)20(13)14/h4-7,9,13-14,19H,3,8H2,1-2H3,(H,18,21)/t9-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.22931  SlogP: 1.98607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133392  Sterimol/B1: 2.26923  Sterimol/B2: 3.42196  Sterimol/B3: 4.71254
  Sterimol/B4: 7.25979  Sterimol/L: 13.8873 
 
 Surface and Volume Properties
  Accessible surface: 505.362  Positive charged surface: 314.482  Negative charged surface: 185.716  Volume: 283.75
  Hydrophobic surface: 356.597  Hydrophilic surface: 148.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.