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PUBCHEM-ZINC04925429

 MMsINC code: MMs03184277
Type: Neutral
Formula: C24H24N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCc2c(C1)cccc2)c1ncccc1
InChI:   InChI=1/C24H24N6O/c1-31-21-11-9-18(10-12-21)16-30-24(26-27-28-30)23(22-8-4-5-14-25-22)29-15-13-19-6-2-3-7-20(19)17-29/h2-12,14,23H,13,15-17H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -3.36547  SlogP: 3.90097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150332  Sterimol/B1: 4.00516  Sterimol/B2: 4.53517  Sterimol/B3: 5.2101
  Sterimol/B4: 8.27759  Sterimol/L: 15.8085 
 
 Surface and Volume Properties
  Accessible surface: 680.201  Positive charged surface: 418.216  Negative charged surface: 227.049  Volume: 399.875
  Hydrophobic surface: 628.82  Hydrophilic surface: 51.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03184278
PUBCHEM-ZINC04925429