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NCID-ZINC05543148

 MMsINC code: MMs02472906
Type: Neutral
Formula: C18H22N4
SMILES:   N(/N=C(/N(C)C)\c1ccccc1)=C(\N(C)C)/c1ccccc1
InChI:   InChI=1/C18H22N4/c1-21(2)17(15-11-7-5-8-12-15)19-20-18(22(3)4)16-13-9-6-10-14-16/h5-14H,1-4H3/b19-17-,20-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -3.56096  SlogP: 2.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736681  Sterimol/B1: 2.5149  Sterimol/B2: 3.27934  Sterimol/B3: 3.32984
  Sterimol/B4: 9.10397  Sterimol/L: 13.7828 
 
 Surface and Volume Properties
  Accessible surface: 559.031  Positive charged surface: 415.858  Negative charged surface: 143.173  Volume: 311.625
  Hydrophobic surface: 546.502  Hydrophilic surface: 12.529
 
 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.