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COMGENEX-ZINC06733940

 MMsINC code: MMs01196734
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30N2O2/c1-3-4-5-8-15-25-24(27)16-21(18-11-13-19(28-2)14-12-18)22-17-26-23-10-7-6-9-20(22)23/h6-7,9-14,17,21,26H,3-5,8,15-16H2,1-2H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.53178  SlogP: 5.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065187  Sterimol/B1: 4.06708  Sterimol/B2: 4.30482  Sterimol/B3: 4.56343
  Sterimol/B4: 9.25592  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 719.778  Positive charged surface: 514.303  Negative charged surface: 202.206  Volume: 399.75
  Hydrophobic surface: 615.936  Hydrophilic surface: 103.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.