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CHEMBRIDGE-ZINC00047478

 MMsINC code: MMs00584866
Type: Neutral
Formula: C16H21N3O2
SMILES:   O1C(OCC1CCC)(Cn1ncnc1)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2/c1-3-4-15-9-20-16(21-15,10-19-12-17-11-18-19)14-7-5-13(2)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3/t15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -3.65349  SlogP: 3.23292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101529  Sterimol/B1: 2.48288  Sterimol/B2: 2.9942  Sterimol/B3: 4.67347
  Sterimol/B4: 8.5292  Sterimol/L: 14.2419 
 
 Surface and Volume Properties
  Accessible surface: 529.908  Positive charged surface: 384.892  Negative charged surface: 145.016  Volume: 288.375
  Hydrophobic surface: 451.62  Hydrophilic surface: 78.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.