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IBS-ZINC04844118

 MMsINC code: MMs01900994
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCO
InChI:   InChI=1/C23H28N2O5/c1-16(2)15-30-20-10-6-18(7-11-20)22(27)25-21(23(28)24-12-13-26)14-17-4-8-19(29-3)9-5-17/h4-11,14,16,26H,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.67182  SlogP: 2.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682031  Sterimol/B1: 3.61852  Sterimol/B2: 4.27159  Sterimol/B3: 6.57201
  Sterimol/B4: 9.65086  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 741.386  Positive charged surface: 511.712  Negative charged surface: 229.674  Volume: 402.75
  Hydrophobic surface: 582.067  Hydrophilic surface: 159.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.