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FDA-ZINC03830975

 MMsINC code: MMs01726895
Type: Neutral
Formula: C35H38Cl2N8O4
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(CC)
C)C3=O)cc2)cc1)Cn1ncnc1
InChI:   InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35-/m1/s1

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Potential Energy
Epot(MMFF94)=294.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 705.647 g/mol  logS: -8.57331  SlogP: 6.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230261  Sterimol/B1: 2.43263  Sterimol/B2: 5.70024  Sterimol/B3: 6.03085
  Sterimol/B4: 6.81867  Sterimol/L: 30.4751 
 
 Surface and Volume Properties
  Accessible surface: 1047.26  Positive charged surface: 671.833  Negative charged surface: 375.428  Volume: 641.75
  Hydrophobic surface: 852.254  Hydrophilic surface: 195.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.