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ASINEX-ZINC04487133

 MMsINC code: MMs00340710
Type: Ionized
Formula: C21H28N3O6+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C=1C(=O)N(c2c(cc(OC)c(OC)c2)C=1O)CC=C
InChI:   InChI=1/C21H27N3O6/c1-4-6-24-15-13-17(29-3)16(28-2)12-14(15)19(25)18(21(24)27)20(26)22-5-7-23-8-10-30-11-9-23/h4,12-13,25H,1,5-11H2,2-3H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -2.72741  SlogP: -0.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406711  Sterimol/B1: 2.18492  Sterimol/B2: 3.36958  Sterimol/B3: 4.09567
  Sterimol/B4: 10.7978  Sterimol/L: 19.9 
 
 Surface and Volume Properties
  Accessible surface: 700.644  Positive charged surface: 569.135  Negative charged surface: 131.509  Volume: 396.5
  Hydrophobic surface: 517.647  Hydrophilic surface: 182.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00340709
ASINEX-ZINC04487133