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COMGENEX-ZINC06771488

 MMsINC code: MMs01204431
Type: Neutral
Formula: C16H19N2O3-
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(=O)[O-])c2CC)cc1
InChI:   InChI=1/C16H20N2O3/c1-4-6-13-15(16(19)20)14(5-2)18(17-13)11-7-9-12(21-3)10-8-11/h7-10H,4-6H2,1-3H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -3.36456  SlogP: 1.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586064  Sterimol/B1: 2.37939  Sterimol/B2: 2.84045  Sterimol/B3: 3.66075
  Sterimol/B4: 8.39174  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 542.055  Positive charged surface: 359.488  Negative charged surface: 182.567  Volume: 285.5
  Hydrophobic surface: 407.998  Hydrophilic surface: 134.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01204432
COMGENEX-ZINC06771488