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CHEMBRIDGE-ZINC04842762

 MMsINC code: MMs00800123
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(CCCC[NH+]1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H29NO2/c1-15-11-16(2)14-20(13-15)9-4-5-10-22-19-8-6-7-18(12-19)17(3)21/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.18226  SlogP: 2.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236755  Sterimol/B1: 2.20864  Sterimol/B2: 2.72969  Sterimol/B3: 3.87086
  Sterimol/B4: 6.51625  Sterimol/L: 20.5063 
 
 Surface and Volume Properties
  Accessible surface: 631.293  Positive charged surface: 462.516  Negative charged surface: 168.777  Volume: 335.625
  Hydrophobic surface: 532.297  Hydrophilic surface: 98.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00800122
CHEMBRIDGE-ZINC04842762