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PUBCHEM-ZINC00930883

 MMsINC code: MMs02743535
Type: Neutral
Formula: C31H35N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)Cc1cccnc1)cc
cc2
InChI:   InChI=1/C31H35N3O5/c1-2-37-25-16-14-23(15-17-25)29(30(35)33-24-10-4-3-5-11-24)34(20-22-9-8-18-32-19-22)31(36)28-21-38-26-12-6-7-13-27(26)39-28/h6-9,12-19,24,28-29H,2-5,10-11,20-21H2,1H3,(H,33,35)/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.637 g/mol  logS: -6.00002  SlogP: 5.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148891  Sterimol/B1: 2.08683  Sterimol/B2: 4.23066  Sterimol/B3: 6.30916
  Sterimol/B4: 13.6718  Sterimol/L: 19.3734 
 
 Surface and Volume Properties
  Accessible surface: 840.707  Positive charged surface: 585.241  Negative charged surface: 255.467  Volume: 508.875
  Hydrophobic surface: 735.733  Hydrophilic surface: 104.974
 
 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: 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.