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IFLAB-ZINC04164640

 MMsINC code: MMs02023752
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1ccc(cc1)CCC
InChI:   InChI=1/C18H30N2O2/c1-3-5-16-6-8-18(9-7-16)22-15-17(21)14-20-12-10-19(4-2)11-13-20/h6-9,17,21H,3-5,10-15H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -3.00891  SlogP: 2.01627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327423  Sterimol/B1: 2.51332  Sterimol/B2: 2.98891  Sterimol/B3: 4.61076
  Sterimol/B4: 5.05355  Sterimol/L: 21.757 
 
 Surface and Volume Properties
  Accessible surface: 632.957  Positive charged surface: 491.795  Negative charged surface: 141.162  Volume: 331.5
  Hydrophobic surface: 537.365  Hydrophilic surface: 95.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02023753
IFLAB-ZINC04164640