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COMGENEX-ZINC06833557

 MMsINC code: MMs01212867
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O4/c1-14(2)22-19(24)18-13-27-21(10-8-15(3)9-11-21)23(18)20(25)16-6-5-7-17(12-16)26-4/h5-7,12,14-15,18H,8-11,13H2,1-4H3,(H,22,24)/t15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.63619  SlogP: 2.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118136  Sterimol/B1: 3.2874  Sterimol/B2: 4.35885  Sterimol/B3: 5.08051
  Sterimol/B4: 7.52702  Sterimol/L: 13.9627 
 
 Surface and Volume Properties
  Accessible surface: 596.386  Positive charged surface: 445.014  Negative charged surface: 151.371  Volume: 362
  Hydrophobic surface: 494.527  Hydrophilic surface: 101.859
 
 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.