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PUBCHEM-ZINC06059368

 MMsINC code: MMs03517655
Type: Neutral
Formula: C18H19FN3O+
SMILES:   Fc1ccc(cc1)\C=C/C(=O)N1CC[N+](CC1)=C1NC=CC=C1
InChI:   InChI=1/C18H18FN3O/c19-16-7-4-15(5-8-16)6-9-18(23)22-13-11-21(12-14-22)17-3-1-2-10-20-17/h1-10H,11-14H2/p+1/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -3.43885  SlogP: 1.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036918  Sterimol/B1: 2.74124  Sterimol/B2: 3.15355  Sterimol/B3: 3.43688
  Sterimol/B4: 5.86443  Sterimol/L: 17.6213 
 
 Surface and Volume Properties
  Accessible surface: 551.104  Positive charged surface: 367.368  Negative charged surface: 183.736  Volume: 299.25
  Hydrophobic surface: 498.554  Hydrophilic surface: 52.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.