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IFLAB-ZINC05300018

 MMsINC code: MMs02090538
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N1CCCCC1CCO)CC
InChI:   InChI=1/C23H28N2O5/c1-3-30-23(29)18-15(2)24-20(19(18)16-9-5-4-6-10-16)21(27)22(28)25-13-8-7-11-17(25)12-14-26/h4-6,9-10,17,24,26H,3,7-8,11-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.5546  SlogP: 3.11302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152532  Sterimol/B1: 2.80248  Sterimol/B2: 3.74766  Sterimol/B3: 5.57561
  Sterimol/B4: 8.77413  Sterimol/L: 17.3543 
 
 Surface and Volume Properties
  Accessible surface: 695.981  Positive charged surface: 470.16  Negative charged surface: 225.821  Volume: 399.875
  Hydrophobic surface: 534.611  Hydrophilic surface: 161.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.