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PUBCHEM-ZINC05845197

 MMsINC code: MMs03413156
Type: Neutral
Formula: C20H29N5O2
SMILES:   O(CC)c1ccc(OCC)cc1N(CC1Cc2c(nc(nc2N)N)CC1)C
InChI:   InChI=1/C20H29N5O2/c1-4-26-14-7-9-18(27-5-2)17(11-14)25(3)12-13-6-8-16-15(10-13)19(21)24-20(22)23-16/h7,9,11,13H,4-6,8,10,12H2,1-3H3,(H4,21,22,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -3.76935  SlogP: 2.67964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203979  Sterimol/B1: 3.06049  Sterimol/B2: 3.81929  Sterimol/B3: 6.91883
  Sterimol/B4: 7.72623  Sterimol/L: 17.3419 
 
 Surface and Volume Properties
  Accessible surface: 650.272  Positive charged surface: 512.3  Negative charged surface: 137.972  Volume: 370.875
  Hydrophobic surface: 440.287  Hydrophilic surface: 209.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.