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PUBCHEM-ZINC04211231

 MMsINC code: MMs03101266
Type: Neutral
Formula: C34H37N3O5
SMILES:   O(C)c1ccc(OC)cc1C1N(c2c(-n3c1ccc3)cccc2)C(=O)CN(C(=O)COCc1cc
ccc1)CCCC
InChI:   InChI=1/C34H37N3O5/c1-4-5-19-35(33(39)24-42-23-25-12-7-6-8-13-25)22-32(38)37-29-15-10-9-14-28(29)36-20-11-16-30(36)34(37)27-21-26(40-2)17-18-31(27)41-3/h6-18,20-21,34H,4-5,19,22-24H2,1-3H3/t34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.686 g/mol  logS: -6.80737  SlogP: 6.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168804  Sterimol/B1: 2.35941  Sterimol/B2: 5.53417  Sterimol/B3: 6.6436
  Sterimol/B4: 12.5312  Sterimol/L: 20.3954 
 
 Surface and Volume Properties
  Accessible surface: 940.593  Positive charged surface: 616.309  Negative charged surface: 324.284  Volume: 562.125
  Hydrophobic surface: 826.737  Hydrophilic surface: 113.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.