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ANALYTICONDISCOVERY-ZINC05412826

 MMsINC code: MMs00036583
Type: Ionized
Formula: C22H34N3O3+
SMILES:   O1CC[NH+](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)/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -2.99019  SlogP: 0.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581006  Sterimol/B1: 2.34805  Sterimol/B2: 3.14856  Sterimol/B3: 4.76432
  Sterimol/B4: 10.0779  Sterimol/L: 18.3094 
 
 Surface and Volume Properties
  Accessible surface: 704.234  Positive charged surface: 547.722  Negative charged surface: 156.512  Volume: 405.125
  Hydrophobic surface: 578.448  Hydrophilic surface: 125.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00036582
ANALYTICONDISCOVERY-ZINC05412826