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ASINEX-ZINC04848266

 MMsINC code: MMs00378653
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NCCC(C)C)c1ccccc1CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H32N4O3/c1-4-19-9-5-6-10-20(19)28(17-23(30)26-16-14-18(2)3)24(31)13-12-22(29)27-21-11-7-8-15-25-21/h5-11,15,18H,4,12-14,16-17H2,1-3H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.70205  SlogP: 3.55817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654608  Sterimol/B1: 2.52267  Sterimol/B2: 3.59194  Sterimol/B3: 7.22219
  Sterimol/B4: 8.40767  Sterimol/L: 22.3049 
 
 Surface and Volume Properties
  Accessible surface: 771.512  Positive charged surface: 526.467  Negative charged surface: 245.045  Volume: 430.125
  Hydrophobic surface: 591.921  Hydrophilic surface: 179.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.