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ASINEX-ZINC04247814

 MMsINC code: MMs00321608
Type: Ionized
Formula: C22H29N2O4+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C22H28N2O4/c1-17(25)18-8-9-21(22(14-18)27-2)28-16-20(26)15-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14,20,26H,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -3.33946  SlogP: 1.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031194  Sterimol/B1: 2.10443  Sterimol/B2: 3.76134  Sterimol/B3: 3.86242
  Sterimol/B4: 7.84854  Sterimol/L: 22.9234 
 
 Surface and Volume Properties
  Accessible surface: 704.989  Positive charged surface: 516.977  Negative charged surface: 188.012  Volume: 390.875
  Hydrophobic surface: 597.81  Hydrophilic surface: 107.179
 
 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:


MMs00321607
ASINEX-ZINC04247814