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COMGENEX-ZINC04355482

 MMsINC code: MMs01132053
Type: Neutral
Formula: C17H24N4O2
SMILES:   o1nc(nc1C(NC(=O)CCCCCN)C)-c1cc(ccc1)C
InChI:   InChI=1/C17H24N4O2/c1-12-7-6-8-14(11-12)16-20-17(23-21-16)13(2)19-15(22)9-4-3-5-10-18/h6-8,11,13H,3-5,9-10,18H2,1-2H3,(H,19,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -4.30958  SlogP: 2.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039108  Sterimol/B1: 2.13088  Sterimol/B2: 2.4573  Sterimol/B3: 5.46557
  Sterimol/B4: 6.88585  Sterimol/L: 21.454 
 
 Surface and Volume Properties
  Accessible surface: 640.401  Positive charged surface: 438.966  Negative charged surface: 201.435  Volume: 320.125
  Hydrophobic surface: 466.39  Hydrophilic surface: 174.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01132054
COMGENEX-ZINC04355482