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ENAMINE-ZINC05072095

 MMsINC code: MMs01583244
Type: Neutral
Formula: C20H15N4+
SMILES:   [nH+]1c2c(n(C)c1/C(=C\c1cc3ncccc3cc1)/C#N)cccc2
InChI:   InChI=1/C20H14N4/c1-24-19-7-3-2-6-17(19)23-20(24)16(13-21)11-14-8-9-15-5-4-10-22-18(15)12-14/h2-12H,1H3/p+1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.368 g/mol  logS: -4.7288  SlogP: 3.96398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564348  Sterimol/B1: 2.04999  Sterimol/B2: 3.75279  Sterimol/B3: 4.38028
  Sterimol/B4: 6.8596  Sterimol/L: 18.2118 
 
 Surface and Volume Properties
  Accessible surface: 576.78  Positive charged surface: 357.647  Negative charged surface: 213.4  Volume: 310.625
  Hydrophobic surface: 442.718  Hydrophilic surface: 134.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01583245
ENAMINE-ZINC05072095