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COMGENEX-ZINC06696836

 MMsINC code: MMs01188721
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccccc1)C(=O)C)C
InChI:   InChI=1/C16H21N3O2/c1-14(20)18(10-11-21-2)13-16-17-8-9-19(16)12-15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -1.67297  SlogP: 2.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179703  Sterimol/B1: 2.20008  Sterimol/B2: 4.09208  Sterimol/B3: 5.36522
  Sterimol/B4: 7.77575  Sterimol/L: 13.0047 
 
 Surface and Volume Properties
  Accessible surface: 527.962  Positive charged surface: 377.371  Negative charged surface: 150.591  Volume: 294.125
  Hydrophobic surface: 462.559  Hydrophilic surface: 65.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.