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COMGENEX-ZINC04585931

 MMsINC code: MMs01149007
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)COC(C)(C)C)Cc1ccccc1C
InChI:   InChI=1/C22H31N3O3/c1-15-7-5-6-8-16(15)11-20-23-19-9-10-25(13-18(19)21(27)24-20)12-17(26)14-28-22(2,3)4/h5-8,17,26H,9-14H2,1-4H3,(H,23,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.12866  SlogP: 2.20159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606674  Sterimol/B1: 2.37553  Sterimol/B2: 4.23047  Sterimol/B3: 4.89784
  Sterimol/B4: 6.01173  Sterimol/L: 19.4846 
 
 Surface and Volume Properties
  Accessible surface: 694.739  Positive charged surface: 483.246  Negative charged surface: 211.494  Volume: 390
  Hydrophobic surface: 517.377  Hydrophilic surface: 177.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01149008
COMGENEX-ZINC04585931