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PUBCHEM-ZINC01996690

 MMsINC code: MMs02839596
Type: Neutral
Formula: C21H26N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC1CCCN(C1)CCC
InChI:   InChI=1/C21H26N2/c1-2-13-22-14-7-8-17(15-22)16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17H,2,7-8,13-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -4.47105  SlogP: 5.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678129  Sterimol/B1: 3.53181  Sterimol/B2: 3.70663  Sterimol/B3: 5.48228
  Sterimol/B4: 6.41223  Sterimol/L: 16.0865 
 
 Surface and Volume Properties
  Accessible surface: 579.2  Positive charged surface: 391.105  Negative charged surface: 177.505  Volume: 332.75
  Hydrophobic surface: 554.55  Hydrophilic surface: 24.65
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02839597
PUBCHEM-ZINC01996690