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IBS-ZINC04871536

 MMsINC code: MMs01904135
Type: Ionized
Formula: C18H27N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C18H26N2O2/c1-12-6-13(2)10-20(9-12)11-18(21)16-8-19-17-5-4-14(22-3)7-15(16)17/h4-5,7-8,12-13,18-19,21H,6,9-11H2,1-3H3/p+1/t12-,13+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.52737  SlogP: 1.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775036  Sterimol/B1: 2.45602  Sterimol/B2: 2.7888  Sterimol/B3: 5.17576
  Sterimol/B4: 7.76901  Sterimol/L: 16.114 
 
 Surface and Volume Properties
  Accessible surface: 592.199  Positive charged surface: 454.877  Negative charged surface: 132.097  Volume: 319.375
  Hydrophobic surface: 458.911  Hydrophilic surface: 133.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs01904134
IBS-ZINC04871536