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CHEMBRIDGE-ZINC04256638

 MMsINC code: MMs00766695
Type: Tautomer
Formula: C24H30N4
SMILES:   n1c(c2cc(ccc2nc1N1CCN(CC1)CCCCC)C)-c1ccccc1
InChI:   InChI=1/C24H30N4/c1-3-4-8-13-27-14-16-28(17-15-27)24-25-22-12-11-19(2)18-21(22)23(26-24)20-9-6-5-7-10-20/h5-7,9-12,18H,3-4,8,13-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -7.13882  SlogP: 4.91742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320725  Sterimol/B1: 2.79787  Sterimol/B2: 4.51987  Sterimol/B3: 5.76664
  Sterimol/B4: 6.39658  Sterimol/L: 20.1289 
 
 Surface and Volume Properties
  Accessible surface: 712.714  Positive charged surface: 506.754  Negative charged surface: 197.355  Volume: 397.875
  Hydrophobic surface: 644.323  Hydrophilic surface: 68.391
 
 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:


MMs00766694
CHEMBRIDGE-ZINC04256638