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COMGENEX-ZINC04798662

 MMsINC code: MMs01162714
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1c(cccc1C)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-14-7-4-10-17(13-14)20-24-21(28-25-20)18-11-6-12-26(18)22(27)23-19-15(2)8-5-9-16(19)3/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.23619  SlogP: 5.12636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714414  Sterimol/B1: 2.47283  Sterimol/B2: 4.64062  Sterimol/B3: 5.76704
  Sterimol/B4: 8.15221  Sterimol/L: 17.3501 
 
 Surface and Volume Properties
  Accessible surface: 657.07  Positive charged surface: 411.166  Negative charged surface: 245.904  Volume: 368.75
  Hydrophobic surface: 602.033  Hydrophilic surface: 55.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.