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PUBCHEM-ZINC05820812

 MMsINC code: MMs03399824
Type: Neutral
Formula: C20H32N2O3
SMILES:   OC(\C=C\C1C2N=NC(C2)C1C\C=C\CCCC(O)=O)CCCCC
InChI:   InChI=1/C20H32N2O3/c1-2-3-6-9-15(23)12-13-17-16(18-14-19(17)22-21-18)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.487 g/mol  logS: -3.62968  SlogP: 4.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395509  Sterimol/B1: 3.13375  Sterimol/B2: 4.36483  Sterimol/B3: 4.84495
  Sterimol/B4: 8.36377  Sterimol/L: 20.8059 
 
 Surface and Volume Properties
  Accessible surface: 699.285  Positive charged surface: 497.35  Negative charged surface: 201.935  Volume: 367.625
  Hydrophobic surface: 474.099  Hydrophilic surface: 225.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399825
PUBCHEM-ZINC05820812