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NCID-ZINC05833652

 MMsINC code: MMs02504156
Type: Neutral
Formula: C24H24ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)N
InChI:   InChI=1/C24H24ClN5O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-21-22(25)28-24(26)29-23(21)30/h3-10,13,18-20H,11-12H2,1-2H3,(H2,26,28,29)/t18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.941 g/mol  logS: -7.74538  SlogP: 4.58834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602921  Sterimol/B1: 3.70584  Sterimol/B2: 5.2351  Sterimol/B3: 5.25611
  Sterimol/B4: 9.42412  Sterimol/L: 19.1821 
 
 Surface and Volume Properties
  Accessible surface: 761.552  Positive charged surface: 445.764  Negative charged surface: 315.789  Volume: 426.125
  Hydrophobic surface: 601.082  Hydrophilic surface: 160.47
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.