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CHEMBRIDGE-ZINC00047477

 MMsINC code: MMs00584865
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.897 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: 0.127509  Sterimol/B1: 3.69826  Sterimol/B2: 4.20412  Sterimol/B3: 4.32325
  Sterimol/B4: 6.97172  Sterimol/L: 14.0838 
 
 Surface and Volume Properties
  Accessible surface: 540.577  Positive charged surface: 407.465  Negative charged surface: 133.112  Volume: 293.5
  Hydrophobic surface: 452.692  Hydrophilic surface: 87.885
 
 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.