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PUBCHEM-ZINC00930956

 MMsINC code: MMs02743539
Type: Neutral
Formula: C29H31N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)Cc1cccnc1)cccc
2
InChI:   InChI=1/C29H31N3O5/c33-23-14-12-21(13-15-23)27(28(34)31-22-8-2-1-3-9-22)32(18-20-7-6-16-30-17-20)29(35)26-19-36-24-10-4-5-11-25(24)37-26/h4-7,10-17,22,26-27,33H,1-3,8-9,18-19H2,(H,31,34)/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.583 g/mol  logS: -5.26048  SlogP: 4.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955196  Sterimol/B1: 3.4457  Sterimol/B2: 4.52183  Sterimol/B3: 7.21206
  Sterimol/B4: 7.77928  Sterimol/L: 19.6194 
 
 Surface and Volume Properties
  Accessible surface: 786.716  Positive charged surface: 528.606  Negative charged surface: 258.11  Volume: 477.25
  Hydrophobic surface: 667.283  Hydrophilic surface: 119.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.