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CHEMDIV-ZINC06936315

 MMsINC code: MMs01064759
Type: Neutral
Formula: C19H28N6O
SMILES:   O=C(NCCC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C19H28N6O/c1-2-9-20-19(26)14-7-6-10-24(12-14)17-16-18(22-13-21-17)25-11-5-3-4-8-15(25)23-16/h13-14H,2-12H2,1H3,(H,20,26)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -3.23603  SlogP: 2.56167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233427  Sterimol/B1: 2.94292  Sterimol/B2: 3.54766  Sterimol/B3: 4.62826
  Sterimol/B4: 5.39861  Sterimol/L: 20.6421 
 
 Surface and Volume Properties
  Accessible surface: 640.449  Positive charged surface: 526.771  Negative charged surface: 113.678  Volume: 350.25
  Hydrophobic surface: 505.089  Hydrophilic surface: 135.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.