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CHEMBRIDGE-ZINC04189298

 MMsINC code: MMs00765406
Type: Ionized
Formula: C18H27N2O2+
SMILES:   O1CCCC1C[NH2+]CC(O)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C18H26N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.27768  SlogP: 1.62784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540569  Sterimol/B1: 2.41569  Sterimol/B2: 3.52468  Sterimol/B3: 4.74225
  Sterimol/B4: 7.02751  Sterimol/L: 16.8816 
 
 Surface and Volume Properties
  Accessible surface: 588.268  Positive charged surface: 436.263  Negative charged surface: 146.861  Volume: 322.25
  Hydrophobic surface: 530.208  Hydrophilic surface: 58.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00765405
CHEMBRIDGE-ZINC04189298