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ASINEX-ZINC04136578

 MMsINC code: MMs00309817
Type: Tautomer
Formula: C20H19N3
SMILES:   n1c2c(n(C)c1/C(=C/c1ccc(cc1)C(C)C)/C#N)cccc2
InChI:   InChI=1/C20H19N3/c1-14(2)16-10-8-15(9-11-16)12-17(13-21)20-22-18-6-4-5-7-19(18)23(20)3/h4-12,14H,1-3H3/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.393 g/mol  logS: -5.66901  SlogP: 5.12008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295993  Sterimol/B1: 2.07357  Sterimol/B2: 4.0826  Sterimol/B3: 4.54959
  Sterimol/B4: 4.75325  Sterimol/L: 18.0502 
 
 Surface and Volume Properties
  Accessible surface: 568.522  Positive charged surface: 347.668  Negative charged surface: 220.854  Volume: 314.375
  Hydrophobic surface: 466.888  Hydrophilic surface: 101.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00309816
ASINEX-ZINC04136578