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NCID-ZINC01858507

 MMsINC code: MMs02372835
Type: Neutral
Formula: C26H28N2O4
SMILES:   O(C(=O)CCCc1c2c([nH]c1-c1[nH]c3c(cccc3)c1CCCC(OC)=O)cccc2)C
InChI:   InChI=1/C26H28N2O4/c1-31-23(29)15-7-11-19-17-9-3-5-13-21(17)27-25(19)26-20(12-8-16-24(30)32-2)18-10-4-6-14-22(18)28-26/h3-6,9-10,13-14,27-28H,7-8,11-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -5.38244  SlogP: 5.30754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.392405  Sterimol/B1: 3.30678  Sterimol/B2: 6.70768  Sterimol/B3: 8.12248
  Sterimol/B4: 8.74257  Sterimol/L: 16.879 
 
 Surface and Volume Properties
  Accessible surface: 762.674  Positive charged surface: 525.152  Negative charged surface: 229.707  Volume: 427.75
  Hydrophobic surface: 645.057  Hydrophilic surface: 117.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.