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ASINEX-ZINC02841598

 MMsINC code: MMs00279068
Type: Ionized
Formula: C21H28N3O4+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -2.39258  SlogP: 0.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293554  Sterimol/B1: 2.11603  Sterimol/B2: 3.71873  Sterimol/B3: 3.98236
  Sterimol/B4: 7.87788  Sterimol/L: 22.6978 
 
 Surface and Volume Properties
  Accessible surface: 702.278  Positive charged surface: 539.727  Negative charged surface: 162.551  Volume: 384.875
  Hydrophobic surface: 581.002  Hydrophilic surface: 121.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00279067
ASINEX-ZINC02841598