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ANALYTICONDISCOVERY-ZINC05412826

 MMsINC code: MMs00036582
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCN(CC1)CCNC(=O)CC1CCN(CC1CC)C(=O)c1ccccc1
InChI:   InChI=1/C22H33N3O3/c1-2-18-17-25(22(27)19-6-4-3-5-7-19)10-8-20(18)16-21(26)23-9-11-24-12-14-28-15-13-24/h3-7,18,20H,2,8-17H2,1H3,(H,23,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -3.01458  SlogP: 2.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506542  Sterimol/B1: 2.46148  Sterimol/B2: 2.82575  Sterimol/B3: 5.11447
  Sterimol/B4: 9.77192  Sterimol/L: 19.0682 
 
 Surface and Volume Properties
  Accessible surface: 694.783  Positive charged surface: 528.116  Negative charged surface: 166.666  Volume: 394.75
  Hydrophobic surface: 592.472  Hydrophilic surface: 102.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00036583
ANALYTICONDISCOVERY-ZINC05412826