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ENAMINE-ZINC05975106

 MMsINC code: MMs01649213
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1cc(ccc1)CC
InChI:   InChI=1/C18H30N2O2/c1-3-15-7-5-9-18(11-15)22-14-17(21)13-19-12-16-8-6-10-20(16)4-2/h5,7,9,11,16-17,19,21H,3-4,6,8,10,12-14H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.76628  SlogP: 2.06257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305151  Sterimol/B1: 2.13513  Sterimol/B2: 4.08928  Sterimol/B3: 4.37484
  Sterimol/B4: 5.72617  Sterimol/L: 19.4811 
 
 Surface and Volume Properties
  Accessible surface: 629.896  Positive charged surface: 475.061  Negative charged surface: 154.835  Volume: 331.25
  Hydrophobic surface: 539.196  Hydrophilic surface: 90.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01649214
ENAMINE-ZINC05975106