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CHEMDIV-ZINC03207494

 MMsINC code: MMs00910293
Type: Neutral
Formula: C22H24N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C22H24N4O2/c27-22(24-10-5-11-26-12-14-28-15-13-26)18-16-21(20-8-3-4-9-23-20)25-19-7-2-1-6-17(18)19/h1-4,6-9,16H,5,10-15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -3.61653  SlogP: 2.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169584  Sterimol/B1: 2.56275  Sterimol/B2: 3.17498  Sterimol/B3: 3.17853
  Sterimol/B4: 11.6085  Sterimol/L: 18.1507 
 
 Surface and Volume Properties
  Accessible surface: 677.372  Positive charged surface: 487.019  Negative charged surface: 184.817  Volume: 368.875
  Hydrophobic surface: 596.235  Hydrophilic surface: 81.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00910294
CHEMDIV-ZINC03207494