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IBS-ZINC02336398

 MMsINC code: MMs01835977
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C([NH+]1CC(CCC1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-6-5-9-19(11-12)13(2)17(20)15-10-18-16-8-4-3-7-14(15)16/h3-4,7-8,10,12-13,18H,5-6,9,11H2,1-2H3/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.13632  SlogP: 2.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975853  Sterimol/B1: 2.12369  Sterimol/B2: 2.60948  Sterimol/B3: 4.47916
  Sterimol/B4: 7.53982  Sterimol/L: 15.0932 
 
 Surface and Volume Properties
  Accessible surface: 525.04  Positive charged surface: 358.179  Negative charged surface: 161.181  Volume: 288.875
  Hydrophobic surface: 420.786  Hydrophilic surface: 104.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01835976
IBS-ZINC02336398