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CHEMBRIDGE-ZINC04612609

 MMsINC code: MMs00773048
Type: Neutral
Formula: C23H32N2
SMILES:   N(CCC(c1ccccc1)c1ccccc1)C1CCN(CC1)CCC
InChI:   InChI=1/C23H32N2/c1-2-17-25-18-14-22(15-19-25)24-16-13-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.523 g/mol  logS: -4.01033  SlogP: 4.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638227  Sterimol/B1: 3.84971  Sterimol/B2: 4.31378  Sterimol/B3: 5.50397
  Sterimol/B4: 5.64631  Sterimol/L: 19.4351 
 
 Surface and Volume Properties
  Accessible surface: 664.545  Positive charged surface: 473.511  Negative charged surface: 191.034  Volume: 376.625
  Hydrophobic surface: 625.063  Hydrophilic surface: 39.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00773049
CHEMBRIDGE-ZINC04612609