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ASINEX-ZINC04498108

 MMsINC code: MMs00343331
Type: Ionized
Formula: C17H22N3O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O3/c1-22-15-4-3-13(11-16(15)23-2)12-19-9-10-20-17(21)14-5-7-18-8-6-14/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -1.88408  SlogP: 0.8586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02277  Sterimol/B1: 2.53185  Sterimol/B2: 2.61383  Sterimol/B3: 3.82207
  Sterimol/B4: 6.98907  Sterimol/L: 20.1334 
 
 Surface and Volume Properties
  Accessible surface: 623.368  Positive charged surface: 500.2  Negative charged surface: 123.168  Volume: 317.25
  Hydrophobic surface: 515.887  Hydrophilic surface: 107.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00343330
ASINEX-ZINC04498108