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PUBCHEM-ZINC06248302

 MMsINC code: MMs03637918
Type: Neutral
Formula: C20H30N2
SMILES:   N1(CCCCC1)CCN1C2CCCCC2(c2c1cccc2)C
InChI:   InChI=1/C20H30N2/c1-20-12-6-5-11-19(20)22(18-10-4-3-9-17(18)20)16-15-21-13-7-2-8-14-21/h3-4,9-10,19H,2,5-8,11-16H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.4939  SlogP: 4.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667656  Sterimol/B1: 2.14466  Sterimol/B2: 4.87282  Sterimol/B3: 4.89883
  Sterimol/B4: 6.98715  Sterimol/L: 14.54 
 
 Surface and Volume Properties
  Accessible surface: 556.898  Positive charged surface: 421.258  Negative charged surface: 135.64  Volume: 324.125
  Hydrophobic surface: 537.366  Hydrophilic surface: 19.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03637919
PUBCHEM-ZINC06248302