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CHEMBRIDGE-ZINC02488263

 MMsINC code: MMs00710600
Type: Neutral
Formula: C22H23FN4O
SMILES:   Fc1ccc(cc1)-c1nc(nc(c1)-c1ccc(OC)cc1)N1CCN(CC1)C
InChI:   InChI=1/C22H23FN4O/c1-26-11-13-27(14-12-26)22-24-20(16-3-7-18(23)8-4-16)15-21(25-22)17-5-9-19(28-2)10-6-17/h3-10,15H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -5.99934  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193564  Sterimol/B1: 2.71802  Sterimol/B2: 2.8018  Sterimol/B3: 3.39159
  Sterimol/B4: 11.6754  Sterimol/L: 18.0476 
 
 Surface and Volume Properties
  Accessible surface: 660.555  Positive charged surface: 451.154  Negative charged surface: 197.716  Volume: 365.375
  Hydrophobic surface: 606.971  Hydrophilic surface: 53.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00710601
CHEMBRIDGE-ZINC02488263