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CHEMBRIDGE-ZINC01229434

 MMsINC code: MMs00691924
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CC(CC(C1)C)C)C1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C20H32N2/c1-17-14-18(2)16-22(15-17)20-9-12-21(13-10-20)11-8-19-6-4-3-5-7-19/h3-7,17-18,20H,8-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -2.92576  SlogP: 3.67137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364601  Sterimol/B1: 2.43974  Sterimol/B2: 2.9544  Sterimol/B3: 3.49849
  Sterimol/B4: 7.25273  Sterimol/L: 18.6215 
 
 Surface and Volume Properties
  Accessible surface: 606.252  Positive charged surface: 458.885  Negative charged surface: 147.367  Volume: 337.5
  Hydrophobic surface: 562.837  Hydrophilic surface: 43.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00691925
CHEMBRIDGE-ZINC01229434