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NCID-ZINC01564611

 MMsINC code: MMs02226253
Type: Neutral
Formula: C18H15N2O+
SMILES:   O(C)c1ccc(cc1)C[n+]1ccc2c(cccc2)c1C#N
InChI:   InChI=1/C18H15N2O/c1-21-16-8-6-14(7-9-16)13-20-11-10-15-4-2-3-5-17(15)18(20)12-19/h2-11H,13H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.331 g/mol  logS: -4.19637  SlogP: 3.32228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126928  Sterimol/B1: 2.2334  Sterimol/B2: 2.9533  Sterimol/B3: 5.55041
  Sterimol/B4: 6.00211  Sterimol/L: 14.9301 
 
 Surface and Volume Properties
  Accessible surface: 512.089  Positive charged surface: 306.124  Negative charged surface: 195.072  Volume: 277.125
  Hydrophobic surface: 428  Hydrophilic surface: 84.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.