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CHEMDIV-ZINC00429749

 MMsINC code: MMs00853497
Type: Neutral
Formula: C20H17N3
SMILES:   n1c2c(CCCC2)c(Nc2cc(ccc2)C#N)c2c1cccc2
InChI:   InChI=1/C20H17N3/c21-13-14-6-5-7-15(12-14)22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -5.03348  SlogP: 4.72882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153872  Sterimol/B1: 2.82176  Sterimol/B2: 3.06815  Sterimol/B3: 4.84304
  Sterimol/B4: 9.48026  Sterimol/L: 14.4307 
 
 Surface and Volume Properties
  Accessible surface: 539.621  Positive charged surface: 331.922  Negative charged surface: 205.181  Volume: 303.25
  Hydrophobic surface: 432.052  Hydrophilic surface: 107.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.