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IFLAB-ZINC04279155

 MMsINC code: MMs02035350
Type: Ionized
Formula: C23H34N3O3+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccccc1C(C)C
InChI:   InChI=1/C23H33N3O3/c1-19(2)21-7-3-4-8-22(21)29-16-15-28-18-20(27)17-25-11-13-26(14-12-25)23-9-5-6-10-24-23/h3-10,19-20,27H,11-18H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -3.36348  SlogP: 1.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545587  Sterimol/B1: 2.32438  Sterimol/B2: 2.72283  Sterimol/B3: 6.52197
  Sterimol/B4: 7.75889  Sterimol/L: 20.9422 
 
 Surface and Volume Properties
  Accessible surface: 748.56  Positive charged surface: 585.088  Negative charged surface: 163.472  Volume: 419.875
  Hydrophobic surface: 644.352  Hydrophilic surface: 104.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02035349
IFLAB-ZINC04279155