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CHEMBRIDGE-ZINC04988753

 MMsINC code: MMs00820832
Type: Ionized
Formula: C23H24NO+
SMILES:   OCC1CCC[NH+](C1)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C23H23NO/c25-15-16-3-2-12-24(13-16)14-20-9-8-19-7-6-17-4-1-5-18-10-11-21(20)23(19)22(17)18/h1,4-11,16,25H,2-3,12-15H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.451 g/mol  logS: -6.74325  SlogP: 3.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850148  Sterimol/B1: 2.84506  Sterimol/B2: 3.46773  Sterimol/B3: 4.36513
  Sterimol/B4: 7.99069  Sterimol/L: 15.7938 
 
 Surface and Volume Properties
  Accessible surface: 580.954  Positive charged surface: 372.225  Negative charged surface: 177.486  Volume: 342.5
  Hydrophobic surface: 522.422  Hydrophilic surface: 58.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00820831
CHEMBRIDGE-ZINC04988753