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IBS-ZINC04000162

 MMsINC code: MMs01873870
Type: Neutral
Formula: C21H28N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2cccnc2)C1=O
InChI:   InChI=1/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8,11,16-19,23H,1,3,5,7,9-10,12-13H2,2H3/t16-,17+,18-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.66484  SlogP: 3.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127766  Sterimol/B1: 4.06708  Sterimol/B2: 4.09002  Sterimol/B3: 4.11483
  Sterimol/B4: 5.74143  Sterimol/L: 16.4234 
 
 Surface and Volume Properties
  Accessible surface: 584.542  Positive charged surface: 412.748  Negative charged surface: 171.794  Volume: 345.75
  Hydrophobic surface: 452.041  Hydrophilic surface: 132.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01873871
IBS-ZINC04000162