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ASINEX-ZINC02829551

 MMsINC code: MMs00278743
Type: Ionized
Formula: C13H21N2O2+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1CCNCC1
InChI:   InChI=1/C13H20N2O2/c1-16-12-4-3-11(9-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -1.24848  SlogP: -0.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106214  Sterimol/B1: 2.37919  Sterimol/B2: 3.35622  Sterimol/B3: 4.00856
  Sterimol/B4: 7.00566  Sterimol/L: 14.4424 
 
 Surface and Volume Properties
  Accessible surface: 489.267  Positive charged surface: 433.064  Negative charged surface: 56.2028  Volume: 248
  Hydrophobic surface: 425.15  Hydrophilic surface: 64.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00278742
ASINEX-ZINC02829551