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PUBCHEM-ZINC05700991

 MMsINC code: MMs03353238
Type: Neutral
Formula: C21H26N2O4
SMILES:   OC1CCC2C(CC3N(CCC34c3c(NC4=O)cccc3)C2)C1C(OC)=O
InChI:   InChI=1/C21H26N2O4/c1-27-19(25)18-13-10-17-21(14-4-2-3-5-15(14)22-20(21)26)8-9-23(17)11-12(13)6-7-16(18)24/h2-5,12-13,16-18,24H,6-11H2,1H3,(H,22,26)/t12-,13-,16-,17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.78622  SlogP: 1.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20216  Sterimol/B1: 2.2818  Sterimol/B2: 4.10646  Sterimol/B3: 5.60392
  Sterimol/B4: 9.64947  Sterimol/L: 12.5682 
 
 Surface and Volume Properties
  Accessible surface: 593.691  Positive charged surface: 447.679  Negative charged surface: 146.012  Volume: 348
  Hydrophobic surface: 466.05  Hydrophilic surface: 127.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03353239
PUBCHEM-ZINC05700991