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ASINEX-ZINC04755646

 MMsINC code: MMs00369460
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1cccc
c1
InChI:   InChI=1/C25H28N2O4/c1-18-8-10-20(11-9-18)23(28)21-22(19-6-3-2-4-7-19)27(25(30)24(21)29)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,22,28H,5,12-17H2,1H3/p+1/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.70327  SlogP: 1.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845068  Sterimol/B1: 2.90383  Sterimol/B2: 3.34107  Sterimol/B3: 5.39344
  Sterimol/B4: 7.61919  Sterimol/L: 20.0288 
 
 Surface and Volume Properties
  Accessible surface: 706.669  Positive charged surface: 490.806  Negative charged surface: 215.863  Volume: 422.125
  Hydrophobic surface: 577.524  Hydrophilic surface: 129.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00369453
ASINEX-ZINC04755646