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PUBCHEM-ZINC00513073

 MMsINC code: MMs02696770
Type: Neutral
Formula: C16H25N3O
SMILES:   OCC(Nc1nc2c(n1C(CCC)C)cccc2)CC
InChI:   InChI=1/C16H25N3O/c1-4-8-12(3)19-15-10-7-6-9-14(15)18-16(19)17-13(5-2)11-20/h6-7,9-10,12-13,20H,4-5,8,11H2,1-3H3,(H,17,18)/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -3.79464  SlogP: 3.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226707  Sterimol/B1: 2.47161  Sterimol/B2: 2.7082  Sterimol/B3: 5.7709
  Sterimol/B4: 8.79049  Sterimol/L: 13.3148 
 
 Surface and Volume Properties
  Accessible surface: 538.377  Positive charged surface: 378.928  Negative charged surface: 159.449  Volume: 295.375
  Hydrophobic surface: 420.607  Hydrophilic surface: 117.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.