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NCID-ZINC04777547

 MMsINC code: MMs02404770
Type: Ionized
Formula: C23H24NO+
SMILES:   OC(C([NH+]1CCc2c(C1)cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23NO/c25-23(20-12-5-2-6-13-20)22(19-10-3-1-4-11-19)24-16-15-18-9-7-8-14-21(18)17-24/h1-14,22-23,25H,15-17H2/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.451 g/mol  logS: -4.74907  SlogP: 3.55987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104443  Sterimol/B1: 2.50945  Sterimol/B2: 3.58278  Sterimol/B3: 3.89095
  Sterimol/B4: 8.18039  Sterimol/L: 16.8614 
 
 Surface and Volume Properties
  Accessible surface: 588.128  Positive charged surface: 380.147  Negative charged surface: 207.981  Volume: 352.25
  Hydrophobic surface: 549.817  Hydrophilic surface: 38.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02404769
NCID-ZINC04777547