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PUBCHEM-ZINC02851925

 MMsINC code: MMs02938878
Type: Neutral
Formula: C27H26N2O5
SMILES:   O(C(=O)c1ccc(cc1NC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2)C(OC)=O)C
InChI:   InChI=1/C27H26N2O5/c1-33-26(31)21-11-12-23(27(32)34-2)24(15-21)28-25(30)20-9-7-18(8-10-20)16-29-14-13-19-5-3-4-6-22(19)17-29/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.514 g/mol  logS: -5.94155  SlogP: 4.60317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894673  Sterimol/B1: 2.12163  Sterimol/B2: 4.79052  Sterimol/B3: 5.73844
  Sterimol/B4: 11.4231  Sterimol/L: 20.2934 
 
 Surface and Volume Properties
  Accessible surface: 776.063  Positive charged surface: 534.575  Negative charged surface: 241.488  Volume: 438.625
  Hydrophobic surface: 667.284  Hydrophilic surface: 108.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02938879
PUBCHEM-ZINC02851925