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ENAMINE-ZINC03486983

 MMsINC code: MMs01468938
Type: Neutral
Formula: C17H24N4O2
SMILES:   O1CCN(CC1)C(=O)Cn1c2c(nc1NCCCC)cccc2
InChI:   InChI=1/C17H24N4O2/c1-2-3-8-18-17-19-14-6-4-5-7-15(14)21(17)13-16(22)20-9-11-23-12-10-20/h4-7H,2-3,8-13H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -3.49905  SlogP: 2.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790333  Sterimol/B1: 2.73501  Sterimol/B2: 3.56935  Sterimol/B3: 3.79561
  Sterimol/B4: 10.058  Sterimol/L: 15.1661 
 
 Surface and Volume Properties
  Accessible surface: 599.886  Positive charged surface: 452.363  Negative charged surface: 147.522  Volume: 319.125
  Hydrophobic surface: 502.716  Hydrophilic surface: 97.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.