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NCID-ZINC01629554

 MMsINC code: MMs02275075
Type: Neutral
Formula: C29H24N2O3
SMILES:   O(C)c1cc(N2C(=O)c3c(c4[nH]c5c(c4c4c3cc(cc4)C(C)(C)C)cccc5)C2
=O)ccc1
InChI:   InChI=1/C29H24N2O3/c1-29(2,3)16-12-13-19-21(14-16)24-25(26-23(19)20-10-5-6-11-22(20)30-26)28(33)31(27(24)32)17-8-7-9-18(15-17)34-4/h5-15,30H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.522 g/mol  logS: -9.84301  SlogP: 6.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214743  Sterimol/B1: 2.57488  Sterimol/B2: 3.62394  Sterimol/B3: 3.62437
  Sterimol/B4: 12.0774  Sterimol/L: 18.0295 
 
 Surface and Volume Properties
  Accessible surface: 711.506  Positive charged surface: 416.301  Negative charged surface: 271.876  Volume: 431.875
  Hydrophobic surface: 576.892  Hydrophilic surface: 134.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.