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IBS-ZINC04898634

 MMsINC code: MMs01905974
Type: Tautomer
Formula: C23H24N4
SMILES:   n1ccccc1\C=N\N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H24N4/c1-3-9-20(10-4-1)23(21-11-5-2-6-12-21)26-15-17-27(18-16-26)25-19-22-13-7-8-14-24-22/h1-14,19,23H,15-18H2/b25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -3.73594  SlogP: 3.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658592  Sterimol/B1: 2.29227  Sterimol/B2: 3.5487  Sterimol/B3: 4.13535
  Sterimol/B4: 9.34479  Sterimol/L: 17.6265 
 
 Surface and Volume Properties
  Accessible surface: 656.128  Positive charged surface: 438.65  Negative charged surface: 217.478  Volume: 368.625
  Hydrophobic surface: 612.083  Hydrophilic surface: 44.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01905973
IBS-ZINC04898634