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CHEMBLOCK-ZINC00052395

 MMsINC code: MMs00489729
Type: Tautomer
Formula: C22H24N4
SMILES:   n1(c2c(cccc2)c(C#N)c1CN1CCN(CC1)c1ccccc1C)C
InChI:   InChI=1/C22H24N4/c1-17-7-3-5-9-20(17)26-13-11-25(12-14-26)16-22-19(15-23)18-8-4-6-10-21(18)24(22)2/h3-10H,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -3.97515  SlogP: 4.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136224  Sterimol/B1: 2.5458  Sterimol/B2: 4.22706  Sterimol/B3: 4.38196
  Sterimol/B4: 7.2134  Sterimol/L: 16.8867 
 
 Surface and Volume Properties
  Accessible surface: 613.093  Positive charged surface: 396.243  Negative charged surface: 212.036  Volume: 357.875
  Hydrophobic surface: 526.383  Hydrophilic surface: 86.71
 
 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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Parent related molecule:


MMs00489728
CHEMBLOCK-ZINC00052395