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IFLAB-ZINC04939512

 MMsINC code: MMs02067098
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(CC(=O)Nc1ccc(cc1)C(C)C)C(O)=O
InChI:   InChI=1/C23H30N2O5/c1-15(2)17-6-8-18(9-7-17)25-22(26)14-19(23(27)28)24-12-11-16-5-10-20(29-3)21(13-16)30-4/h5-10,13,15,19,24H,11-12,14H2,1-4H3,(H,25,26)(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.66616  SlogP: 3.44127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401627  Sterimol/B1: 2.93928  Sterimol/B2: 4.01691  Sterimol/B3: 4.86762
  Sterimol/B4: 8.74619  Sterimol/L: 20.3119 
 
 Surface and Volume Properties
  Accessible surface: 758.364  Positive charged surface: 546.683  Negative charged surface: 211.681  Volume: 410.125
  Hydrophobic surface: 573.682  Hydrophilic surface: 184.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.