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COMGENEX-ZINC04371840

 MMsINC code: MMs01133198
Type: Neutral
Formula: C25H39N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCCC1
InChI:   InChI=1/C25H39N3O3/c1-3-5-10-19(4-2)24(29)27-20-12-13-23(28-14-7-6-8-15-28)22(17-20)25(30)26-18-21-11-9-16-31-21/h12-13,17,19,21H,3-11,14-16,18H2,1-2H3,(H,26,30)(H,27,29)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.605 g/mol  logS: -5.58146  SlogP: 4.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584677  Sterimol/B1: 3.66587  Sterimol/B2: 3.96664  Sterimol/B3: 6.68219
  Sterimol/B4: 9.08149  Sterimol/L: 17.4905 
 
 Surface and Volume Properties
  Accessible surface: 771.202  Positive charged surface: 597.407  Negative charged surface: 173.795  Volume: 448.125
  Hydrophobic surface: 659.787  Hydrophilic surface: 111.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.