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CHEMBRIDGE-ZINC04809650

 MMsINC code: MMs00788203
Type: Tautomer
Formula: C23H24N4
SMILES:   [nH]1c2cc(C)c(cc2nc1/C(=C/c1ccc(N2CCCC2)cc1C)/C#N)C
InChI:   InChI=1/C23H24N4/c1-15-11-21-22(12-16(15)2)26-23(25-21)19(14-24)13-18-6-7-20(10-17(18)3)27-8-4-5-9-27/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -6.17219  SlogP: 5.15254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248794  Sterimol/B1: 2.09597  Sterimol/B2: 2.38936  Sterimol/B3: 4.78194
  Sterimol/B4: 7.37167  Sterimol/L: 20.1332 
 
 Surface and Volume Properties
  Accessible surface: 652.965  Positive charged surface: 423.203  Negative charged surface: 229.762  Volume: 367
  Hydrophobic surface: 547.273  Hydrophilic surface: 105.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00788202
CHEMBRIDGE-ZINC04809650