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COMGENEX-ZINC06765585

 MMsINC code: MMs01201102
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NC(C)C)c2C)cc1
InChI:   InChI=1/C16H21N3O2/c1-10(2)17-16(20)15-11(3)18-19(12(15)4)13-6-8-14(21-5)9-7-13/h6-10H,1-5H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -3.0165  SlogP: 2.63594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631871  Sterimol/B1: 2.28403  Sterimol/B2: 2.84939  Sterimol/B3: 4.6052
  Sterimol/B4: 7.14016  Sterimol/L: 17.5874 
 
 Surface and Volume Properties
  Accessible surface: 562.358  Positive charged surface: 367.579  Negative charged surface: 194.779  Volume: 292.75
  Hydrophobic surface: 457.723  Hydrophilic surface: 104.635
 
 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.