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PUBCHEM-ZINC06228059

 MMsINC code: MMs03623066
Type: Neutral
Formula: C18H20N3O+
SMILES:   O=C(N1CC[N+](CC1)=C1NC=CC=C1)\C=C/c1ccccc1
InChI:   InChI=1/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/p+1/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -3.14387  SlogP: 1.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363239  Sterimol/B1: 2.44752  Sterimol/B2: 2.99887  Sterimol/B3: 3.50144
  Sterimol/B4: 5.86794  Sterimol/L: 17.5651 
 
 Surface and Volume Properties
  Accessible surface: 541.326  Positive charged surface: 374.633  Negative charged surface: 166.692  Volume: 296.75
  Hydrophobic surface: 495.706  Hydrophilic surface: 45.62
 
 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.