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COMGENEX-ZINC04419132

 MMsINC code: MMs01137737
Type: Neutral
Formula: C24H39N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCC(CC1)C)C
InChI:   InChI=1/C24H39N3O3/c1-5-7-8-19(6-2)23(28)26-20-9-10-22(27-14-11-18(3)12-15-27)21(17-20)24(29)25-13-16-30-4/h9-10,17-19H,5-8,11-16H2,1-4H3,(H,25,29)(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.594 g/mol  logS: -5.5443  SlogP: 4.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535616  Sterimol/B1: 2.95192  Sterimol/B2: 4.49369  Sterimol/B3: 5.47632
  Sterimol/B4: 10.1345  Sterimol/L: 20.3755 
 
 Surface and Volume Properties
  Accessible surface: 796.037  Positive charged surface: 632.03  Negative charged surface: 164.007  Volume: 440.25
  Hydrophobic surface: 662.47  Hydrophilic surface: 133.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.