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CHEMBRIDGE-ZINC04680351

 MMsINC code: MMs00776350
Type: Tautomer
Formula: C23H22N4
SMILES:   n1ccc(cc1)\C=N/N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)23(21)26-13-15-27(16-14-26)25-17-18-9-11-24-12-10-18/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)=199.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -4.3639  SlogP: 3.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814075  Sterimol/B1: 3.00946  Sterimol/B2: 3.34584  Sterimol/B3: 4.44682
  Sterimol/B4: 9.00775  Sterimol/L: 15.8486 
 
 Surface and Volume Properties
  Accessible surface: 599.339  Positive charged surface: 407.356  Negative charged surface: 186.232  Volume: 355.5
  Hydrophobic surface: 546.178  Hydrophilic surface: 53.161
 
 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:


MMs00776349
CHEMBRIDGE-ZINC04680351