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PUBCHEM-ZINC01852864

 MMsINC code: MMs02826726
Type: Neutral
Formula: C17H22N2
SMILES:   [nH]1cc(c2c1cccc2)CC1CCCN(C1)CC=C
InChI:   InChI=1/C17H22N2/c1-2-9-19-10-5-6-14(13-19)11-15-12-18-17-8-4-3-7-16(15)17/h2-4,7-8,12,14,18H,1,5-6,9-11,13H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -2.73264  SlogP: 3.60837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869679  Sterimol/B1: 3.04962  Sterimol/B2: 4.05852  Sterimol/B3: 4.16387
  Sterimol/B4: 5.15473  Sterimol/L: 15.7471 
 
 Surface and Volume Properties
  Accessible surface: 521.451  Positive charged surface: 360.866  Negative charged surface: 156.106  Volume: 276.125
  Hydrophobic surface: 425.117  Hydrophilic surface: 96.334
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02826727
PUBCHEM-ZINC01852864