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COMGENEX-ZINC05095951

 MMsINC code: MMs01174103
Type: Neutral
Formula: C18H28N2O3
SMILES:   o1cc(cc1)C(=O)N(C(CC)C)CCC(=O)N1CCC(CC1)C
InChI:   InChI=1/C18H28N2O3/c1-4-15(3)20(18(22)16-8-12-23-13-16)11-7-17(21)19-9-5-14(2)6-10-19/h8,12-15H,4-7,9-11H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -3.09773  SlogP: 3.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125407  Sterimol/B1: 2.52093  Sterimol/B2: 2.58348  Sterimol/B3: 5.50165
  Sterimol/B4: 8.12576  Sterimol/L: 15.6957 
 
 Surface and Volume Properties
  Accessible surface: 580.449  Positive charged surface: 385.151  Negative charged surface: 195.298  Volume: 328.125
  Hydrophobic surface: 460.729  Hydrophilic surface: 119.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.