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ASINEX-ZINC00263102

 MMsINC code: MMs00102297
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C1CCCC1
InChI:   InChI=1/C14H21NO2/c1-16-13-8-7-11(14(9-13)17-2)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.15767  SlogP: 1.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791676  Sterimol/B1: 2.92478  Sterimol/B2: 3.21199  Sterimol/B3: 4.30906
  Sterimol/B4: 6.14715  Sterimol/L: 14.7852 
 
 Surface and Volume Properties
  Accessible surface: 494.74  Positive charged surface: 404.603  Negative charged surface: 90.1364  Volume: 253.625
  Hydrophobic surface: 473.87  Hydrophilic surface: 20.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00102296
ASINEX-ZINC00263102