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ASINEX-ZINC01335542

 MMsINC code: MMs00238529
Type: Neutral
Formula: C24H25N7O
SMILES:   Oc1ccc(N2CCN(CC2)C(c2cccnc2)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H25N7O/c32-22-10-8-21(9-11-22)29-13-15-30(16-14-29)23(20-7-4-12-25-17-20)24-26-27-28-31(24)18-19-5-2-1-3-6-19/h1-12,17,23,32H,13-16,18H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.512 g/mol  logS: -2.71904  SlogP: 3.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909468  Sterimol/B1: 3.25912  Sterimol/B2: 5.1753  Sterimol/B3: 5.20609
  Sterimol/B4: 5.75742  Sterimol/L: 19.7896 
 
 Surface and Volume Properties
  Accessible surface: 671.77  Positive charged surface: 418.648  Negative charged surface: 219.664  Volume: 409.375
  Hydrophobic surface: 554.71  Hydrophilic surface: 117.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00238530
ASINEX-ZINC01335542