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ASINEX-ZINC04848198

 MMsINC code: MMs00378588
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(N(CC(=O)NC(C)C)c1ccc(cc1)CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C22H28N4O3/c1-4-17-8-10-18(11-9-17)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-7-5-6-14-23-19/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)=83.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.1105  SlogP: 2.92047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482904  Sterimol/B1: 2.09302  Sterimol/B2: 3.38768  Sterimol/B3: 4.17777
  Sterimol/B4: 11.0925  Sterimol/L: 20.2894 
 
 Surface and Volume Properties
  Accessible surface: 731.587  Positive charged surface: 502.127  Negative charged surface: 229.46  Volume: 397.25
  Hydrophobic surface: 554.293  Hydrophilic surface: 177.294
 
 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.