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PUBCHEM-ZINC06386428

 MMsINC code: MMs03700227
Type: Neutral
Formula: C18H24N6O4
SMILES:   O1C(C(=O)NCC)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCCCC
InChI:   InChI=1/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.428 g/mol  logS: -4.26509  SlogP: -0.198992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256826  Sterimol/B1: 1.969  Sterimol/B2: 3.31608  Sterimol/B3: 3.55997
  Sterimol/B4: 10.4352  Sterimol/L: 20.5277 
 
 Surface and Volume Properties
  Accessible surface: 699.597  Positive charged surface: 494.715  Negative charged surface: 204.882  Volume: 362.5
  Hydrophobic surface: 374.472  Hydrophilic surface: 325.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03700228
PUBCHEM-ZINC06386428