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PEAKDALE-ZINC04240147

 MMsINC code: MMs02615852
Type: Neutral
Formula: C17H27N5O
SMILES:   O=C(NCC)N1Cc2c(nc(nc2N2CCCCCC2)C)CC1
InChI:   InChI=1/C17H27N5O/c1-3-18-17(23)22-11-8-15-14(12-22)16(20-13(2)19-15)21-9-6-4-5-7-10-21/h3-12H2,1-2H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -2.01998  SlogP: 2.51939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196324  Sterimol/B1: 2.61475  Sterimol/B2: 3.99819  Sterimol/B3: 5.27318
  Sterimol/B4: 8.13527  Sterimol/L: 12.6615 
 
 Surface and Volume Properties
  Accessible surface: 575.03  Positive charged surface: 449.437  Negative charged surface: 125.594  Volume: 321.625
  Hydrophobic surface: 488.583  Hydrophilic surface: 86.447
 
 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.