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CHEMDIV-ZINC06940146

 MMsINC code: MMs01065908
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCCN3CCN(CC3)CC)c2-n2cccc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-3-27-14-16-28(17-15-27)13-10-25-22(31)21-18(2)26-30(20-8-6-19(24)7-9-20)23(21)29-11-4-5-12-29/h4-9,11-12H,3,10,13-17H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.03747  SlogP: 2.47782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345753  Sterimol/B1: 3.46365  Sterimol/B2: 4.04745  Sterimol/B3: 5.37309
  Sterimol/B4: 6.22685  Sterimol/L: 21.985 
 
 Surface and Volume Properties
  Accessible surface: 727.271  Positive charged surface: 477.445  Negative charged surface: 249.825  Volume: 417.5
  Hydrophobic surface: 630.522  Hydrophilic surface: 96.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01065909
CHEMDIV-ZINC06940146