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ASINEX-ZINC04902922

 MMsINC code: MMs00399678
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1ccc(cc1C)/C(/O)=C\1/C(N(CC[NH+](CC)CC)C(=O)C/1=O)c1ccc
nc1
InChI:   InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,28H,5-6,12-13H2,1-4H3/p+1/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.34323  SlogP: 1.84052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12427  Sterimol/B1: 2.38908  Sterimol/B2: 4.38684  Sterimol/B3: 4.6691
  Sterimol/B4: 9.0905  Sterimol/L: 17.279 
 
 Surface and Volume Properties
  Accessible surface: 683.719  Positive charged surface: 497.391  Negative charged surface: 186.329  Volume: 424.625
  Hydrophobic surface: 494.602  Hydrophilic surface: 189.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00399671
ASINEX-ZINC04902922