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CHEMBLOCK-ZINC04776603

 MMsINC code: MMs00579144
Type: Ionized
Formula: C17H23N2O2+
SMILES:   o1nc(cc1C[NH+]1CC(CCC1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H22N2O2/c1-13-4-3-9-19(11-13)12-16-10-17(18-21-16)14-5-7-15(20-2)8-6-14/h5-8,10,13H,3-4,9,11-12H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.43269  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529056  Sterimol/B1: 3.00392  Sterimol/B2: 3.32071  Sterimol/B3: 3.92076
  Sterimol/B4: 4.45051  Sterimol/L: 19.435 
 
 Surface and Volume Properties
  Accessible surface: 571.386  Positive charged surface: 414.064  Negative charged surface: 157.323  Volume: 300.75
  Hydrophobic surface: 492.032  Hydrophilic surface: 79.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00579143
CHEMBLOCK-ZINC04776603