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PUBCHEM-ZINC04238162

 MMsINC code: MMs03105854
Type: Ionized
Formula: C18H27N2O2+
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCC2(CCC[NH+](C2)C)CC1
InChI:   InChI=1/C18H26N2O2/c1-19-11-3-8-18(14-19)9-12-20(13-10-18)17(21)15-4-6-16(22-2)7-5-15/h4-7H,3,8-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.40455  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11166  Sterimol/B1: 2.3667  Sterimol/B2: 2.65675  Sterimol/B3: 5.2723
  Sterimol/B4: 7.17242  Sterimol/L: 15.9783 
 
 Surface and Volume Properties
  Accessible surface: 571.741  Positive charged surface: 461.208  Negative charged surface: 110.533  Volume: 318
  Hydrophobic surface: 490.28  Hydrophilic surface: 81.461
 
 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:


MMs03105853
PUBCHEM-ZINC04238162