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NCID-ZINC05580055

 MMsINC code: MMs02477745
Type: Neutral
Formula: C35H37ClN4O3
SMILES:   Clc1nc(nc2n(ccc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)Nc1cc
c(cc1)CCCC
InChI:   InChI=1/C35H37ClN4O3/c1-4-5-6-25-11-13-26(14-12-25)37-35-38-33(36)29-19-20-40(34(29)39-35)32-21-30(42-28-17-9-24(3)10-18-28)31(43-32)22-41-27-15-7-23(2)8-16-27/h7-20,30-32H,4-6,21-22H2,1-3H3,(H,37,38,39)/t30-,31+,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.159 g/mol  logS: -12.0072  SlogP: 8.69731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407744  Sterimol/B1: 4.21222  Sterimol/B2: 5.36309  Sterimol/B3: 6.96419
  Sterimol/B4: 8.31695  Sterimol/L: 27.6874 
 
 Surface and Volume Properties
  Accessible surface: 1017.1  Positive charged surface: 614.004  Negative charged surface: 397.126  Volume: 582.125
  Hydrophobic surface: 907.152  Hydrophilic surface: 109.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.