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NCID-ZINC05833729

 MMsINC code: MMs02504176
Type: Neutral
Formula: C30H26Cl3N5O3
SMILES:   Clc1cc(Nc2nc(Cl)c3ncn(c3n2)C2OC(COc3ccc(cc3)C)C(Oc3ccc(cc3)C
)C2)cc(Cl)c1
InChI:   InChI=1/C30H26Cl3N5O3/c1-17-3-7-22(8-4-17)39-15-25-24(40-23-9-5-18(2)6-10-23)14-26(41-25)38-16-34-27-28(33)36-30(37-29(27)38)35-21-12-19(31)11-20(32)13-21/h3-13,16,24-26H,14-15H2,1-2H3,(H,35,36,37)/t24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.929 g/mol  logS: -11.1134  SlogP: 8.05654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468879  Sterimol/B1: 2.70716  Sterimol/B2: 4.2725  Sterimol/B3: 4.98583
  Sterimol/B4: 12.8315  Sterimol/L: 23.8433 
 
 Surface and Volume Properties
  Accessible surface: 944.257  Positive charged surface: 481.753  Negative charged surface: 462.503  Volume: 535.5
  Hydrophobic surface: 849.583  Hydrophilic surface: 94.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.