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ENAMINE-ZINC02268293

 MMsINC code: MMs01249067
Type: Tautomer
Formula: C20H20N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C20H20N4/c1-2-3-12-24-19-11-7-6-10-18(19)23-20(24)22-14-15-13-21-17-9-5-4-8-16(15)17/h4-11,13-14,21H,2-3,12H2,1H3/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.408 g/mol  logS: -5.55917  SlogP: 5.3347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427001  Sterimol/B1: 2.17092  Sterimol/B2: 2.505  Sterimol/B3: 4.24261
  Sterimol/B4: 9.78546  Sterimol/L: 16.1977 
 
 Surface and Volume Properties
  Accessible surface: 590.545  Positive charged surface: 359.795  Negative charged surface: 225.541  Volume: 325.625
  Hydrophobic surface: 468.998  Hydrophilic surface: 121.547
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01249066
ENAMINE-ZINC02268293