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NCID-ZINC01718159

 MMsINC code: MMs02343532
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1c2c(cccc2)C(N2CCN(CC2)C)C(O)C1(C)C
InChI:   InChI=1/C16H24N2O2/c1-16(2)15(19)14(18-10-8-17(3)9-11-18)12-6-4-5-7-13(12)20-16/h4-7,14-15,19H,8-11H2,1-3H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.95416  SlogP: 1.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151479  Sterimol/B1: 2.47465  Sterimol/B2: 3.46745  Sterimol/B3: 4.75845
  Sterimol/B4: 7.4052  Sterimol/L: 12.617 
 
 Surface and Volume Properties
  Accessible surface: 494.667  Positive charged surface: 384.328  Negative charged surface: 110.34  Volume: 281.25
  Hydrophobic surface: 429.042  Hydrophilic surface: 65.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02343533
NCID-ZINC01718159