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COMGENEX-ZINC06754246

 MMsINC code: MMs01199999
Type: Neutral
Formula: C18H24N4O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)N3CCN(CC3)C)c2C)cc1
InChI:   InChI=1/C18H24N4O2/c1-13-17(18(23)21-11-9-20(3)10-12-21)14(2)22(19-13)15-5-7-16(24-4)8-6-15/h5-8H,9-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=104.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.30282  SlogP: 1.88534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935349  Sterimol/B1: 2.38983  Sterimol/B2: 3.08161  Sterimol/B3: 5.33519
  Sterimol/B4: 6.33213  Sterimol/L: 18.255 
 
 Surface and Volume Properties
  Accessible surface: 591.325  Positive charged surface: 435.965  Negative charged surface: 155.36  Volume: 330.125
  Hydrophobic surface: 535.442  Hydrophilic surface: 55.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01200000
COMGENEX-ZINC06754246