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NCID-ZINC05597126

 MMsINC code: MMs02478775
Type: Neutral
Formula: C26H28N2O4
SMILES:   O(C(=O)C1c2[nH]c3c(c2CCC12c1c(NC2CC(OCC)=O)cccc1)cccc3)CC
InChI:   InChI=1/C26H28N2O4/c1-3-31-22(29)15-21-26(18-10-6-8-12-20(18)27-21)14-13-17-16-9-5-7-11-19(16)28-24(17)23(26)25(30)32-4-2/h5-12,21,23,27-28H,3-4,13-15H2,1-2H3/t21-,23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -4.9994  SlogP: 4.44607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121995  Sterimol/B1: 3.53678  Sterimol/B2: 4.18331  Sterimol/B3: 6.60765
  Sterimol/B4: 8.76303  Sterimol/L: 17.7611 
 
 Surface and Volume Properties
  Accessible surface: 716.288  Positive charged surface: 488.281  Negative charged surface: 223.169  Volume: 415.125
  Hydrophobic surface: 593.845  Hydrophilic surface: 122.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.