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PUBCHEM-ZINC05688691

 MMsINC code: MMs03349097
Type: Neutral
Formula: C19H24N4
SMILES:   N(=C/N(C)C)/C(\N=C\N(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H24N4/c1-22(2)14-20-19(21-15-23(3)4)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/b20-14+,21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.20972e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -3.78081  SlogP: 3.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060489  Sterimol/B1: 1.99885  Sterimol/B2: 3.03445  Sterimol/B3: 4.71261
  Sterimol/B4: 9.98701  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 636.103  Positive charged surface: 470.191  Negative charged surface: 153.756  Volume: 336.625
  Hydrophobic surface: 617.725  Hydrophilic surface: 18.378
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.