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PUBCHEM-ZINC05060334

 MMsINC code: MMs03194942
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)Nc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C24H27N5O/c1-3-28(4-2)16-17-29-22-15-8-7-13-21(22)25-23(29)27-24(30)26-20-14-9-11-18-10-5-6-12-19(18)20/h5-15H,3-4,16-17H2,1-2H3,(H2,25,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.59769  SlogP: 5.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385583  Sterimol/B1: 2.31738  Sterimol/B2: 4.48161  Sterimol/B3: 4.94381
  Sterimol/B4: 9.42473  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 713.787  Positive charged surface: 446.117  Negative charged surface: 257.394  Volume: 404.375
  Hydrophobic surface: 601.417  Hydrophilic surface: 112.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03194943
PUBCHEM-ZINC05060334