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COMGENEX-ZINC04417440

 MMsINC code: MMs01137389
Type: Neutral
Formula: C23H35N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCCC)ccc1N1CCCCC1
InChI:   InChI=1/C23H35N3O3/c1-2-3-5-10-22(27)25-18-11-12-21(26-13-6-4-7-14-26)20(16-18)23(28)24-17-19-9-8-15-29-19/h11-12,16,19H,2-10,13-15,17H2,1H3,(H,24,28)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -4.86447  SlogP: 4.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446815  Sterimol/B1: 3.74761  Sterimol/B2: 3.77664  Sterimol/B3: 4.49263
  Sterimol/B4: 9.66463  Sterimol/L: 19.9781 
 
 Surface and Volume Properties
  Accessible surface: 752.598  Positive charged surface: 601.208  Negative charged surface: 151.39  Volume: 414.5
  Hydrophobic surface: 647.272  Hydrophilic surface: 105.326
 
 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.