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ASINEX-ZINC04848238

 MMsINC code: MMs00378626
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NC(CC)(C)C)c1cc(cc(c1)C)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H32N4O3/c1-6-24(4,5)27-22(30)16-28(19-14-17(2)13-18(3)15-19)23(31)11-10-21(29)26-20-9-7-8-12-25-20/h7-9,12-15H,6,10-11,16H2,1-5H3,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.59818  SlogP: 3.75514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932529  Sterimol/B1: 2.99059  Sterimol/B2: 4.25255  Sterimol/B3: 4.72912
  Sterimol/B4: 9.83651  Sterimol/L: 20.834 
 
 Surface and Volume Properties
  Accessible surface: 771.353  Positive charged surface: 532.424  Negative charged surface: 238.929  Volume: 433
  Hydrophobic surface: 612.338  Hydrophilic surface: 159.015
 
 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.