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IBS-ZINC04905363

 MMsINC code: MMs01907189
Type: Tautomer
Formula: C24H26N2O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C24H26N2O5/c1-16-5-7-17(8-6-16)22(28)20-21(18-3-2-4-19(27)15-18)26(24(30)23(20)29)10-9-25-11-13-31-14-12-25/h2-8,15,20-21,27H,9-14H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.06228  SlogP: 2.07982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116376  Sterimol/B1: 3.18175  Sterimol/B2: 3.57151  Sterimol/B3: 4.9909
  Sterimol/B4: 7.85126  Sterimol/L: 17.3402 
 
 Surface and Volume Properties
  Accessible surface: 635.231  Positive charged surface: 437.622  Negative charged surface: 197.609  Volume: 397.375
  Hydrophobic surface: 479.16  Hydrophilic surface: 156.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01907186
IBS-ZINC04905363