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PUBCHEM-ZINC00239263

 MMsINC code: MMs02644144
Type: Ionized
Formula: C18H29N2O2+
SMILES:   O(C)c1ccccc1C[NH+]1CC(CCC1)C(=O)N(CC)CC
InChI:   InChI=1/C18H28N2O2/c1-4-20(5-2)18(21)16-10-8-12-19(14-16)13-15-9-6-7-11-17(15)22-3/h6-7,9,11,16H,4-5,8,10,12-14H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.442 g/mol  logS: -2.31218  SlogP: 1.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102486  Sterimol/B1: 2.61622  Sterimol/B2: 2.81351  Sterimol/B3: 5.12036
  Sterimol/B4: 6.25211  Sterimol/L: 16.005 
 
 Surface and Volume Properties
  Accessible surface: 592.96  Positive charged surface: 456.995  Negative charged surface: 135.966  Volume: 331.75
  Hydrophobic surface: 514.879  Hydrophilic surface: 78.081
 
 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:


MMs02644143
PUBCHEM-ZINC00239263