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COMGENEX-ZINC04720485

 MMsINC code: MMs01155596
Type: Ionized
Formula: C18H24N3O3+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)COCC)c1ccccc1
InChI:   InChI=1/C18H23N3O3/c1-2-24-12-14(22)10-21-9-8-16-15(11-21)18(23)20-17(19-16)13-6-4-3-5-7-13/h3-7,14,22H,2,8-12H2,1H3,(H,19,20,23)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=29.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -2.91446  SlogP: -0.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339343  Sterimol/B1: 2.51423  Sterimol/B2: 2.52938  Sterimol/B3: 4.56531
  Sterimol/B4: 5.98114  Sterimol/L: 20.8674 
 
 Surface and Volume Properties
  Accessible surface: 621.664  Positive charged surface: 447.192  Negative charged surface: 174.473  Volume: 327.125
  Hydrophobic surface: 474.249  Hydrophilic surface: 147.415
 
 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:


MMs01155595
COMGENEX-ZINC04720485