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CHEMBRIDGE-ZINC01321784

 MMsINC code: MMs00693851
Type: Neutral
Formula: C17H24N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)C(C)C
InChI:   InChI=1/C17H24N2O/c1-11(2)17(20)19-15-6-5-12(3)9-13(15)14-10-18(4)8-7-16(14)19/h5-6,9,11,14,16H,7-8,10H2,1-4H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.67273  SlogP: 2.78532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101852  Sterimol/B1: 2.99301  Sterimol/B2: 4.03755  Sterimol/B3: 4.77533
  Sterimol/B4: 6.67851  Sterimol/L: 13.2266 
 
 Surface and Volume Properties
  Accessible surface: 497.494  Positive charged surface: 372.127  Negative charged surface: 125.367  Volume: 281
  Hydrophobic surface: 444.02  Hydrophilic surface: 53.474
 
 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


MMs00693852
CHEMBRIDGE-ZINC01321784