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NCID-ZINC03873934

 MMsINC code: MMs02381631
Type: Neutral
Formula: C26H31Cl2N5O3
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)C(C)C)cc1)Cn1ncnc1
InChI:   InChI=1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.472 g/mol  logS: -6.07723  SlogP: 5.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449374  Sterimol/B1: 3.1629  Sterimol/B2: 4.54947  Sterimol/B3: 4.65845
  Sterimol/B4: 7.53178  Sterimol/L: 23.2707 
 
 Surface and Volume Properties
  Accessible surface: 826.131  Positive charged surface: 539.175  Negative charged surface: 286.956  Volume: 486.25
  Hydrophobic surface: 704.083  Hydrophilic surface: 122.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02381632
NCID-ZINC03873934