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COMGENEX-ZINC04587067

 MMsINC code: MMs01149318
Type: Ionized
Formula: C21H20N3O3-
SMILES:   O=C(Nc1n(nc(C)c1-c1ccccc1)-c1ccc(cc1)C)CCC(=O)[O-]
InChI:   InChI=1/C21H21N3O3/c1-14-8-10-17(11-9-14)24-21(22-18(25)12-13-19(26)27)20(15(2)23-24)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,25)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=85.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -5.28596  SlogP: 2.62474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947927  Sterimol/B1: 3.31775  Sterimol/B2: 4.05601  Sterimol/B3: 4.87467
  Sterimol/B4: 9.58807  Sterimol/L: 16.2491 
 
 Surface and Volume Properties
  Accessible surface: 643.872  Positive charged surface: 366.875  Negative charged surface: 276.997  Volume: 354.625
  Hydrophobic surface: 511.782  Hydrophilic surface: 132.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01149317
COMGENEX-ZINC04587067