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COMGENEX-ZINC05100100

 MMsINC code: MMs01175501
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(C(CC)C)CCC(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C22H30N4O2/c1-4-18(3)26(22(28)20-16-23-13-14-24-20)15-12-21(27)25-17(2)10-11-19-8-6-5-7-9-19/h5-9,13-14,16-18H,4,10-12,15H2,1-3H3,(H,25,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.33069  SlogP: 3.24487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846344  Sterimol/B1: 2.70877  Sterimol/B2: 3.00162  Sterimol/B3: 5.0584
  Sterimol/B4: 9.16693  Sterimol/L: 17.3875 
 
 Surface and Volume Properties
  Accessible surface: 680.504  Positive charged surface: 476.623  Negative charged surface: 203.88  Volume: 394.375
  Hydrophobic surface: 554.552  Hydrophilic surface: 125.952
 
 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: no related molecules available.