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IFLAB-ZINC04568807

 MMsINC code: MMs02059398
Type: Neutral
Formula: C21H25N3O6
SMILES:   o1cccc1CCNC(=O)C(=O)NCC(N1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C21H25N3O6/c25-20(22-6-5-16-2-1-9-28-16)21(26)23-13-17(24-7-10-27-11-8-24)15-3-4-18-19(12-15)30-14-29-18/h1-4,9,12,17H,5-8,10-11,13-14H2,(H,22,25)(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -3.42899  SlogP: 0.95217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402327  Sterimol/B1: 3.27482  Sterimol/B2: 4.02401  Sterimol/B3: 6.10614
  Sterimol/B4: 7.29432  Sterimol/L: 19.9364 
 
 Surface and Volume Properties
  Accessible surface: 708.879  Positive charged surface: 497.54  Negative charged surface: 211.339  Volume: 384.125
  Hydrophobic surface: 534.033  Hydrophilic surface: 174.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059399
IFLAB-ZINC04568807