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COMGENEX-ZINC04585931

 MMsINC code: MMs01149008
Type: Ionized
Formula: C22H32N3O3+
SMILES:   O=C1NC(=NC2=C1C[NH+](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)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.10427  SlogP: 0.78449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452935  Sterimol/B1: 2.54109  Sterimol/B2: 3.39976  Sterimol/B3: 4.22423
  Sterimol/B4: 6.14715  Sterimol/L: 20.5488 
 
 Surface and Volume Properties
  Accessible surface: 699.262  Positive charged surface: 500.619  Negative charged surface: 198.643  Volume: 397.625
  Hydrophobic surface: 538.979  Hydrophilic surface: 160.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01149007
COMGENEX-ZINC04585931