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PUBCHEM-ZINC06080308

 MMsINC code: MMs03533027
Type: Neutral
Formula: C24H26N6
SMILES:   n1ccn(Cc2ncccc2)c1C1CCN(CC1)Cc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C24H26N6/c1-2-10-26-22(3-1)18-29-16-12-27-24(29)21-8-13-28(14-9-21)17-20-4-6-23(7-5-20)30-15-11-25-19-30/h1-7,10-12,15-16,19,21H,8-9,13-14,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -2.82746  SlogP: 4.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934753  Sterimol/B1: 3.01045  Sterimol/B2: 3.79368  Sterimol/B3: 5.94034
  Sterimol/B4: 8.29755  Sterimol/L: 18.7871 
 
 Surface and Volume Properties
  Accessible surface: 690.854  Positive charged surface: 492.748  Negative charged surface: 198.106  Volume: 402.625
  Hydrophobic surface: 607.329  Hydrophilic surface: 83.525
 
 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


MMs03533028
PUBCHEM-ZINC06080308