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CHEMBRIDGE-ZINC04980759

 MMsINC code: MMs00818099
Type: Neutral
Formula: C20H28N2O
SMILES:   O(CC)c1ccccc1N1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C20H28N2O/c1-2-23-20-6-4-3-5-19(20)22-11-9-21(10-12-22)15-18-14-16-7-8-17(18)13-16/h3-8,16-18H,2,9-15H2,1H3/t16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.15984  SlogP: 3.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667882  Sterimol/B1: 1.969  Sterimol/B2: 3.38001  Sterimol/B3: 3.95429
  Sterimol/B4: 8.80092  Sterimol/L: 16.1191 
 
 Surface and Volume Properties
  Accessible surface: 600.733  Positive charged surface: 472.49  Negative charged surface: 128.243  Volume: 333.75
  Hydrophobic surface: 540.578  Hydrophilic surface: 60.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00818100
CHEMBRIDGE-ZINC04980759