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CHEMBLOCK-ZINC03878361

 MMsINC code: MMs00540620
Type: Tautomer
Formula: C24H24N4
SMILES:   n1c2c(cccc2)c(Nc2ccc(N3CCN(CC3)C)cc2)c2c1cccc2
InChI:   InChI=1/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.41456  SlogP: 4.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10899  Sterimol/B1: 2.85315  Sterimol/B2: 5.86211  Sterimol/B3: 6.07623
  Sterimol/B4: 6.19641  Sterimol/L: 16.6407 
 
 Surface and Volume Properties
  Accessible surface: 641.398  Positive charged surface: 440.997  Negative charged surface: 194.939  Volume: 373.375
  Hydrophobic surface: 587.335  Hydrophilic surface: 54.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs00540619
CHEMBLOCK-ZINC03878361