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ASINEX-ZINC04848267

 MMsINC code: MMs00378654
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NCCC(C)C)c1ccc(cc1)CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H32N4O3/c1-4-19-8-10-20(11-9-19)28(17-23(30)26-16-14-18(2)3)24(31)13-12-22(29)27-21-7-5-6-15-25-21/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)=85.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.0155  SlogP: 3.55817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568775  Sterimol/B1: 2.46706  Sterimol/B2: 3.63293  Sterimol/B3: 4.76372
  Sterimol/B4: 11.5303  Sterimol/L: 21.9198 
 
 Surface and Volume Properties
  Accessible surface: 790.559  Positive charged surface: 560.749  Negative charged surface: 229.811  Volume: 434.625
  Hydrophobic surface: 601.741  Hydrophilic surface: 188.818
 
 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.