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COMGENEX-ZINC06771362

 MMsINC code: MMs01204333
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)NCC)c2CC)cc1
InChI:   InChI=1/C17H23N3O2/c1-5-14-16(17(21)18-7-3)15(6-2)20(19-14)12-8-10-13(22-4)11-9-12/h8-11H,5-7H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.09283  SlogP: 2.75534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830449  Sterimol/B1: 2.30829  Sterimol/B2: 2.87089  Sterimol/B3: 4.3713
  Sterimol/B4: 8.14441  Sterimol/L: 17.3235 
 
 Surface and Volume Properties
  Accessible surface: 580.112  Positive charged surface: 404.904  Negative charged surface: 175.208  Volume: 310
  Hydrophobic surface: 455.898  Hydrophilic surface: 124.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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: no related molecules available.