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ASINEX-ZINC04848197

 MMsINC code: MMs00378587
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(N(CC(=O)NC(C)C)c1ccccc1CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C22H28N4O3/c1-4-17-9-5-6-10-18(17)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-11-7-8-14-23-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.79705  SlogP: 2.92047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888625  Sterimol/B1: 2.54638  Sterimol/B2: 3.64966  Sterimol/B3: 7.30573
  Sterimol/B4: 7.94757  Sterimol/L: 19.8592 
 
 Surface and Volume Properties
  Accessible surface: 713.842  Positive charged surface: 475.536  Negative charged surface: 238.306  Volume: 396
  Hydrophobic surface: 540.413  Hydrophilic surface: 173.429
 
 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.