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COMGENEX-ZINC06753603

 MMsINC code: MMs01199712
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2ccccc2OC)C12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C21H30N2O4/c1-15(2)13-22-19(24)17-14-27-21(11-7-4-8-12-21)23(17)20(25)16-9-5-6-10-18(16)26-3/h5-6,9-10,15,17H,4,7-8,11-14H2,1-3H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.1973  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145289  Sterimol/B1: 3.17317  Sterimol/B2: 4.20511  Sterimol/B3: 4.83867
  Sterimol/B4: 7.60548  Sterimol/L: 15.3106 
 
 Surface and Volume Properties
  Accessible surface: 599.918  Positive charged surface: 460.158  Negative charged surface: 139.759  Volume: 368.125
  Hydrophobic surface: 530.222  Hydrophilic surface: 69.696
 
 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: no related molecules available.