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COMGENEX-ZINC04527690

 MMsINC code: MMs01145556
Type: Neutral
Formula: C17H27N5O
SMILES:   O=C(NC1CCCCC1)N1Cc2c(nc(nc2N(C)C)C)CC1
InChI:   InChI=1/C17H27N5O/c1-12-18-15-9-10-22(11-14(15)16(19-12)21(2)3)17(23)20-13-7-5-4-6-8-13/h13H,4-11H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -2.20799  SlogP: 2.51779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118476  Sterimol/B1: 2.55152  Sterimol/B2: 4.40635  Sterimol/B3: 5.61425
  Sterimol/B4: 6.13968  Sterimol/L: 15.9953 
 
 Surface and Volume Properties
  Accessible surface: 600.158  Positive charged surface: 499.268  Negative charged surface: 100.89  Volume: 323.625
  Hydrophobic surface: 544.729  Hydrophilic surface: 55.429
 
 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.