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PUBCHEM-ZINC06240408

 MMsINC code: MMs03632006
Type: Neutral
Formula: C18H22N4
SMILES:   N(/N\C(=C/C)\c1ccccc1N)=C(/CC)\c1ccccc1N
InChI:   InChI=1/C18H22N4/c1-3-17(13-9-5-7-11-15(13)19)21-22-18(4-2)14-10-6-8-12-16(14)20/h3,5-12,21H,4,19-20H2,1-2H3/b17-3+,22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -3.47937  SlogP: 3.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178112  Sterimol/B1: 2.61653  Sterimol/B2: 3.06181  Sterimol/B3: 5.59528
  Sterimol/B4: 8.09086  Sterimol/L: 13.1255 
 
 Surface and Volume Properties
  Accessible surface: 561.685  Positive charged surface: 364.24  Negative charged surface: 197.445  Volume: 309.75
  Hydrophobic surface: 437.934  Hydrophilic surface: 123.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.