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COMGENEX-ZINC04762147

 MMsINC code: MMs01158601
Type: Neutral
Formula: C23H33N5OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NCCCN1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C23H33N5OS/c1-18-9-5-6-14-27(18)15-8-13-24-22(29)20-12-7-16-28(20)23-25-21(26-30-23)17-19-10-3-2-4-11-19/h2-4,10-11,18,20H,5-9,12-17H2,1H3,(H,24,29)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.617 g/mol  logS: -4.79122  SlogP: 3.47837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304907  Sterimol/B1: 2.80482  Sterimol/B2: 3.22344  Sterimol/B3: 4.29512
  Sterimol/B4: 9.61332  Sterimol/L: 21.0068 
 
 Surface and Volume Properties
  Accessible surface: 750.376  Positive charged surface: 573.873  Negative charged surface: 176.503  Volume: 425
  Hydrophobic surface: 673.877  Hydrophilic surface: 76.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01158602
COMGENEX-ZINC04762147