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ASINEX-ZINC04859949

 MMsINC code: MMs00387003
Type: Neutral
Formula: C18H20N4O
SMILES:   O(C)c1cc2nc(N3CCN(CC3)CC=C)c(cc2cc1)C#N
InChI:   InChI=1/C18H20N4O/c1-3-6-21-7-9-22(10-8-21)18-15(13-19)11-14-4-5-16(23-2)12-17(14)20-18/h3-5,11-12H,1,6-10H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.15636  SlogP: 2.42308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512968  Sterimol/B1: 2.48304  Sterimol/B2: 3.57928  Sterimol/B3: 3.74291
  Sterimol/B4: 8.71714  Sterimol/L: 16.9667 
 
 Surface and Volume Properties
  Accessible surface: 582.453  Positive charged surface: 403.662  Negative charged surface: 173.597  Volume: 309.75
  Hydrophobic surface: 423.484  Hydrophilic surface: 158.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00387004
ASINEX-ZINC04859949