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CHEMBRIDGE-ZINC04483020

 MMsINC code: MMs00770215
Type: Tautomer
Formula: C23H22N4
SMILES:   n1ccccc1\C=N/N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-10-21-19(8-1)20-9-2-4-11-22(20)23(21)26-13-15-27(16-14-26)25-17-18-7-5-6-12-24-18/h1-12,17,23H,13-16H2/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -4.51682  SlogP: 3.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808466  Sterimol/B1: 2.97234  Sterimol/B2: 3.24693  Sterimol/B3: 4.55077
  Sterimol/B4: 9.02521  Sterimol/L: 15.9428 
 
 Surface and Volume Properties
  Accessible surface: 606.665  Positive charged surface: 394.428  Negative charged surface: 206.272  Volume: 358
  Hydrophobic surface: 563.023  Hydrophilic surface: 43.642
 
 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:


MMs00770214
CHEMBRIDGE-ZINC04483020