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NCID-ZINC05941104

 MMsINC code: MMs02512374
Type: Neutral
Formula: C28H32N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C(CCCC)C3CCC)cccc5)C2=O)cc1
InChI:   InChI=1/C28H32N2O3/c1-4-6-10-20-19(9-5-2)24-25(26-23(20)21-11-7-8-12-22(21)29-26)28(32)30(27(24)31)17-13-15-18(33-3)16-14-17/h7-8,11-16,19-20,24-25,29H,4-6,9-10H2,1-3H3/t19-,20+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.575 g/mol  logS: -7.96292  SlogP: 6.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327749  Sterimol/B1: 2.46771  Sterimol/B2: 6.39883  Sterimol/B3: 7.83784
  Sterimol/B4: 9.42683  Sterimol/L: 15.5607 
 
 Surface and Volume Properties
  Accessible surface: 709.648  Positive charged surface: 483.778  Negative charged surface: 222.598  Volume: 437.25
  Hydrophobic surface: 596.918  Hydrophilic surface: 112.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.