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ASINEX-ZINC00351607

 MMsINC code: MMs00122788
Type: Tautomer
Formula: C19H24N4
SMILES:   n1cc(ccc1)/C(=N/N1CCN(CC1)Cc1ccc(cc1)C)/C
InChI:   InChI=1/C19H24N4/c1-16-5-7-18(8-6-16)15-22-10-12-23(13-11-22)21-17(2)19-4-3-9-20-14-19/h3-9,14H,10-13,15H2,1-2H3/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -2.5952  SlogP: 3.19822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711632  Sterimol/B1: 2.5561  Sterimol/B2: 2.66479  Sterimol/B3: 5.03568
  Sterimol/B4: 5.9708  Sterimol/L: 19.2031 
 
 Surface and Volume Properties
  Accessible surface: 604.679  Positive charged surface: 445.579  Negative charged surface: 159.1  Volume: 323.625
  Hydrophobic surface: 571.44  Hydrophilic surface: 33.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00122787
ASINEX-ZINC00351607