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MAYBRIDGE-ZINC00152785

 MMsINC code: MMs02142191
Type: Ionized
Formula: C18H20N3O3-
SMILES:   O=C(Nc1n(nc(c1)C1CC1)C)CC(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C18H21N3O3/c1-21-16(11-15(20-21)13-7-8-13)19-17(22)9-14(10-18(23)24)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,19,22)(H,23,24)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -2.56723  SlogP: 1.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651625  Sterimol/B1: 2.02714  Sterimol/B2: 3.87774  Sterimol/B3: 4.66285
  Sterimol/B4: 8.01043  Sterimol/L: 18.187 
 
 Surface and Volume Properties
  Accessible surface: 604.898  Positive charged surface: 365.906  Negative charged surface: 238.993  Volume: 320.75
  Hydrophobic surface: 430.891  Hydrophilic surface: 174.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02142190
MAYBRIDGE-ZINC00152785