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CHEMDIV-ZINC04034348

 MMsINC code: MMs00923150
Type: Ionized
Formula: C23H35N2O4+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCC(CC1)C(OCC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H34N2O4/c1-3-29-23(27)18-13-15-25(16-14-18)21(17-9-11-20(28-2)12-10-17)22(26)24-19-7-5-4-6-8-19/h9-12,18-19,21H,3-8,13-16H2,1-2H3,(H,24,26)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -3.97027  SlogP: 2.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571833  Sterimol/B1: 3.07577  Sterimol/B2: 4.55117  Sterimol/B3: 4.91887
  Sterimol/B4: 10.9774  Sterimol/L: 18.5558 
 
 Surface and Volume Properties
  Accessible surface: 743.194  Positive charged surface: 582.998  Negative charged surface: 160.196  Volume: 417.125
  Hydrophobic surface: 640.777  Hydrophilic surface: 102.417
 
 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:


MMs00923149
CHEMDIV-ZINC04034348