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ASINEX-ZINC01360001

 MMsINC code: MMs00245945
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C)c1cc(NC(=O)N(CC=2NC(=O)c3c(N=2)cccc3)C2CCCC2)ccc1
InChI:   InChI=1/C22H24N4O3/c1-29-17-10-6-7-15(13-17)23-22(28)26(16-8-2-3-9-16)14-20-24-19-12-5-4-11-18(19)21(27)25-20/h4-7,10-13,16H,2-3,8-9,14H2,1H3,(H,23,28)(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.92941  SlogP: 3.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106382  Sterimol/B1: 3.5925  Sterimol/B2: 4.4023  Sterimol/B3: 5.98376
  Sterimol/B4: 6.63459  Sterimol/L: 17.12 
 
 Surface and Volume Properties
  Accessible surface: 649.77  Positive charged surface: 432.821  Negative charged surface: 216.949  Volume: 375
  Hydrophobic surface: 539.429  Hydrophilic surface: 110.341
 
 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.