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PUBCHEM-ZINC04638790

 MMsINC code: MMs03144339
Type: Ionized
Formula: C16H20N3O3-
SMILES:   o1nc(cc1NC(C(C)C)C(=O)[O-])-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H21N3O3/c1-10(2)15(16(20)21)17-14-9-13(18-22-14)11-5-7-12(8-6-11)19(3)4/h5-10,15,17H,1-4H3,(H,20,21)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -3.44858  SlogP: 1.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424139  Sterimol/B1: 2.34241  Sterimol/B2: 3.69321  Sterimol/B3: 4.41561
  Sterimol/B4: 5.40014  Sterimol/L: 17.5707 
 
 Surface and Volume Properties
  Accessible surface: 560.032  Positive charged surface: 369.411  Negative charged surface: 190.621  Volume: 297.125
  Hydrophobic surface: 403.09  Hydrophilic surface: 156.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03144338
PUBCHEM-ZINC04638790