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ASINEX-ZINC04909323

 MMsINC code: MMs00402991
Type: Neutral
Formula: C22H33N3O3
SMILES:   O(CC)c1ccccc1C(=O)NC1CCN(CC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C22H33N3O3/c1-2-28-20-11-7-6-10-19(20)22(27)24-18-12-14-25(15-13-18)16-21(26)23-17-8-4-3-5-9-17/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.00258  SlogP: 2.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536125  Sterimol/B1: 2.20286  Sterimol/B2: 2.61517  Sterimol/B3: 5.67579
  Sterimol/B4: 8.41649  Sterimol/L: 20.551 
 
 Surface and Volume Properties
  Accessible surface: 721.067  Positive charged surface: 550.32  Negative charged surface: 170.747  Volume: 396.5
  Hydrophobic surface: 631.28  Hydrophilic surface: 89.787
 
 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


MMs00402992
ASINEX-ZINC04909323