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PUBCHEM-ZINC03870986

 MMsINC code: MMs03080095
Type: Neutral
Formula: C29H26N2O3
SMILES:   OC(=O)c1ccc(NC(=O)c2cc3c(cc2)C(CCC3c2cc3c(nc2)cccc3)(C)C)cc1
InChI:   InChI=1/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.538 g/mol  logS: -8.1485  SlogP: 6.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773095  Sterimol/B1: 2.8941  Sterimol/B2: 3.41365  Sterimol/B3: 5.02495
  Sterimol/B4: 11.4629  Sterimol/L: 18.3069 
 
 Surface and Volume Properties
  Accessible surface: 733.22  Positive charged surface: 429.373  Negative charged surface: 299.458  Volume: 437.25
  Hydrophobic surface: 542.911  Hydrophilic surface: 190.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03080096
PUBCHEM-ZINC03870986