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ENAMINE-ZINC05072097

 MMsINC code: MMs01583247
Type: Tautomer
Formula: C24H15N3
SMILES:   [nH]1c2c(nc1/C(=C/c1c3c(cc4c1cccc4)cccc3)/C#N)cccc2
InChI:   InChI=1/C24H15N3/c25-15-18(24-26-22-11-5-6-12-23(22)27-24)14-21-19-9-3-1-7-16(19)13-17-8-2-4-10-20(17)21/h1-14H,(H,26,27)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.405 g/mol  logS: -8.0264  SlogP: 5.93348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03683  Sterimol/B1: 2.68306  Sterimol/B2: 3.55847  Sterimol/B3: 3.63025
  Sterimol/B4: 9.57957  Sterimol/L: 16.4458 
 
 Surface and Volume Properties
  Accessible surface: 600.465  Positive charged surface: 302.933  Negative charged surface: 279.546  Volume: 337.75
  Hydrophobic surface: 519.428  Hydrophilic surface: 81.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01583246
ENAMINE-ZINC05072097