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PUBCHEM-ZINC02008177

 MMsINC code: MMs02847530
Type: Neutral
Formula: C22H30N2
SMILES:   N(CCN1CC(c2c1cccc2)(CC)c1ccccc1)(CC)CC
InChI:   InChI=1/C22H30N2/c1-4-22(19-12-8-7-9-13-19)18-24(17-16-23(5-2)6-3)21-15-11-10-14-20(21)22/h7-15H,4-6,16-18H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.40792  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199979  Sterimol/B1: 2.50162  Sterimol/B2: 5.50848  Sterimol/B3: 6.33622
  Sterimol/B4: 6.6755  Sterimol/L: 13.8923 
 
 Surface and Volume Properties
  Accessible surface: 611.623  Positive charged surface: 414.659  Negative charged surface: 196.964  Volume: 354.625
  Hydrophobic surface: 539.754  Hydrophilic surface: 71.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02847531
PUBCHEM-ZINC02008177