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COMGENEX-ZINC04573777

 MMsINC code: MMs01148419
Type: Neutral
Formula: C20H28N4O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCCN)-c1cc(OC)ccc1
InChI:   InChI=1/C20H28N4O3/c1-26-16-9-7-8-15(14-16)19-22-20(27-23-19)17-10-4-6-13-24(17)18(25)11-3-2-5-12-21/h7-9,14,17H,2-6,10-13,21H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -4.20699  SlogP: 3.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577868  Sterimol/B1: 2.40468  Sterimol/B2: 4.90917  Sterimol/B3: 5.07731
  Sterimol/B4: 10.0832  Sterimol/L: 16.8417 
 
 Surface and Volume Properties
  Accessible surface: 685.54  Positive charged surface: 526.344  Negative charged surface: 159.196  Volume: 369.375
  Hydrophobic surface: 557.087  Hydrophilic surface: 128.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01148420
COMGENEX-ZINC04573777