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CHEMDIV-ZINC02601781

 MMsINC code: MMs00883467
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NCCCc1nc2c(n1C(C)C)cccc2)C
InChI:   InChI=1/C15H21N3O/c1-11(2)18-14-8-5-4-7-13(14)17-15(18)9-6-10-16-12(3)19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.60156  SlogP: 2.78137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911121  Sterimol/B1: 2.54918  Sterimol/B2: 2.71067  Sterimol/B3: 4.49907
  Sterimol/B4: 7.68448  Sterimol/L: 15.9053 
 
 Surface and Volume Properties
  Accessible surface: 524.763  Positive charged surface: 341.165  Negative charged surface: 183.597  Volume: 273.375
  Hydrophobic surface: 404.219  Hydrophilic surface: 120.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.