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COMGENEX-ZINC04155556

 MMsINC code: MMs01129447
Type: Ionized
Formula: C21H28N3O2+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)CCC=C)Cc1ccccc1C
InChI:   InChI=1/C21H27N3O2/c1-3-4-9-17(25)13-24-11-10-19-18(14-24)21(26)23-20(22-19)12-16-8-6-5-7-15(16)2/h3,5-8,17,25H,1,4,9-14H2,2H3,(H,22,23,26)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.18682  SlogP: 0.93559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607259  Sterimol/B1: 3.17236  Sterimol/B2: 3.32632  Sterimol/B3: 5.47888
  Sterimol/B4: 6.07997  Sterimol/L: 20.0048 
 
 Surface and Volume Properties
  Accessible surface: 668.839  Positive charged surface: 458.735  Negative charged surface: 210.104  Volume: 370.375
  Hydrophobic surface: 505.432  Hydrophilic surface: 163.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01129446
COMGENEX-ZINC04155556