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PUBCHEM-ZINC00279828

 MMsINC code: MMs02649812
Type: Neutral
Formula: C18H28N2
SMILES:   N(C1CCN(CC1)CCC)C1CCCc2c1cccc2
InChI:   InChI=1/C18H28N2/c1-2-12-20-13-10-16(11-14-20)19-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,16,18-19H,2,5,7,9-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.00549  SlogP: 3.62347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608523  Sterimol/B1: 2.75348  Sterimol/B2: 4.52449  Sterimol/B3: 4.65532
  Sterimol/B4: 5.28631  Sterimol/L: 16.7274 
 
 Surface and Volume Properties
  Accessible surface: 551.559  Positive charged surface: 416.201  Negative charged surface: 135.358  Volume: 304.25
  Hydrophobic surface: 519.356  Hydrophilic surface: 32.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02649813
PUBCHEM-ZINC00279828