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CHEMDIV-ZINC03630602

 MMsINC code: MMs00912168
Type: Neutral
Formula: C26H27N3O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H27N3O5/c1-29-24(16-8-10-18(32-2)11-9-16)23(25(30)28-15-17-7-5-6-12-27-17)19-13-21(33-3)22(34-4)14-20(19)26(29)31/h5-14,23-24H,15H2,1-4H3,(H,28,30)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -4.23774  SlogP: 3.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239442  Sterimol/B1: 2.243  Sterimol/B2: 2.34556  Sterimol/B3: 7.55901
  Sterimol/B4: 9.85942  Sterimol/L: 18.2101 
 
 Surface and Volume Properties
  Accessible surface: 750.088  Positive charged surface: 573.975  Negative charged surface: 176.113  Volume: 438.125
  Hydrophobic surface: 654.395  Hydrophilic surface: 95.693
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.