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CHEMBRIDGE-ZINC04845150

 MMsINC code: MMs00801473
Type: Ionized
Formula: C18H30NO2+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)17-7-6-14(3)10-18(17)20-9-8-19-11-15(4)21-16(5)12-19/h6-7,10,13,15-16H,8-9,11-12H2,1-5H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.91949  SlogP: 2.18932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157834  Sterimol/B1: 2.59628  Sterimol/B2: 3.9013  Sterimol/B3: 4.45547
  Sterimol/B4: 7.13414  Sterimol/L: 15.0875 
 
 Surface and Volume Properties
  Accessible surface: 567.244  Positive charged surface: 431.321  Negative charged surface: 135.922  Volume: 328.25
  Hydrophobic surface: 478.824  Hydrophilic surface: 88.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00801472
CHEMBRIDGE-ZINC04845150