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PUBCHEM-ZINC03634404

 MMsINC code: MMs03028877
Type: Neutral
Formula: C23H32N2
SMILES:   N(CCCN1CC(CCc2c1cccc2)c1ccccc1)(CC)CC
InChI:   InChI=1/C23H32N2/c1-3-24(4-2)17-10-18-25-19-22(20-11-6-5-7-12-20)16-15-21-13-8-9-14-23(21)25/h5-9,11-14,22H,3-4,10,15-19H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.523 g/mol  logS: -4.15594  SlogP: 4.95487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10151  Sterimol/B1: 3.42762  Sterimol/B2: 4.42834  Sterimol/B3: 5.18723
  Sterimol/B4: 8.54866  Sterimol/L: 14.0396 
 
 Surface and Volume Properties
  Accessible surface: 659.877  Positive charged surface: 452.481  Negative charged surface: 207.396  Volume: 375.125
  Hydrophobic surface: 611.417  Hydrophilic surface: 48.46
 
 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


MMs03028878
PUBCHEM-ZINC03634404