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CHEMDIV-ZINC04118921

 MMsINC code: MMs00927901
Type: Ionized
Formula: C22H34N3O3+
SMILES:   O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCC[NH+]1CCCCCC1
InChI:   InChI=1/C22H33N3O3/c1-28-20-9-7-18(8-10-20)16-25-17-19(15-21(25)26)22(27)23-11-6-14-24-12-4-2-3-5-13-24/h7-10,19H,2-6,11-17H2,1H3,(H,23,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -2.4664  SlogP: 1.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732729  Sterimol/B1: 2.55667  Sterimol/B2: 2.56728  Sterimol/B3: 5.60453
  Sterimol/B4: 9.99721  Sterimol/L: 17.8262 
 
 Surface and Volume Properties
  Accessible surface: 720.839  Positive charged surface: 573.302  Negative charged surface: 147.537  Volume: 403.375
  Hydrophobic surface: 605.525  Hydrophilic surface: 115.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00927900
CHEMDIV-ZINC04118921