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IFLAB-ZINC00055567

MMsINC code: MMs01972361

Type: Tautomer
Formula: C18H19N3
SMILES:   n1c2n(cc1CN1CCCc3c1cccc3)C=CC=C2C
InChI:   InChI=1/C18H19N3/c1-14-6-4-11-21-13-16(19-18(14)21)12-20-10-5-8-15-7-2-3-9-17(15)20/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -2.86654  SlogP: 3.98987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828271  Sterimol/B1: 2.32054  Sterimol/B2: 2.65348  Sterimol/B3: 4.82892
  Sterimol/B4: 6.58993  Sterimol/L: 15.4113 
 
 Surface and Volume Properties
  Accessible surface: 532.719  Positive charged surface: 339.052  Negative charged surface: 193.667  Volume: 284.5
  Hydrophobic surface: 499.307  Hydrophilic surface: 33.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs01972360
IFLAB-ZINC00055567