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PUBCHEM-ZINC01852822

 MMsINC code: MMs02826684
Type: Neutral
Formula: C21H24N2
SMILES:   [nH]1cc(c2c1cccc2)CC1N(CCCC1)Cc1ccccc1
InChI:   InChI=1/C21H24N2/c1-2-8-17(9-3-1)16-23-13-7-6-10-19(23)14-18-15-22-21-12-5-4-11-20(18)21/h1-5,8-9,11-12,15,19,22H,6-7,10,13-14,16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.437 g/mol  logS: -4.12975  SlogP: 5.03147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121286  Sterimol/B1: 3.05055  Sterimol/B2: 3.28186  Sterimol/B3: 4.76949
  Sterimol/B4: 6.00253  Sterimol/L: 16.7258 
 
 Surface and Volume Properties
  Accessible surface: 564.021  Positive charged surface: 365.763  Negative charged surface: 195.9  Volume: 323.25
  Hydrophobic surface: 513.665  Hydrophilic surface: 50.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02826685
PUBCHEM-ZINC01852822