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CHEMDIV-ZINC04794405

 MMsINC code: MMs00957252
Type: Neutral
Formula: C32H34FN5O2
SMILES:   Fc1ccc(N2CCN(CC2)CCCNC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c
2)cccc3)cc1
InChI:   InChI=1/C32H34FN5O2/c1-36-30(27-21-35-28-10-5-4-7-24(27)28)29(25-8-2-3-9-26(25)32(36)40)31(39)34-15-6-16-37-17-19-38(20-18-37)23-13-11-22(33)12-14-23/h2-5,7-14,21,29-30,35H,6,15-20H2,1H3,(H,34,39)/t29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.655 g/mol  logS: -5.97905  SlogP: 4.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782657  Sterimol/B1: 2.1427  Sterimol/B2: 3.12489  Sterimol/B3: 8.16636
  Sterimol/B4: 8.97317  Sterimol/L: 23.0623 
 
 Surface and Volume Properties
  Accessible surface: 862.617  Positive charged surface: 570.127  Negative charged surface: 289.674  Volume: 520
  Hydrophobic surface: 759.464  Hydrophilic surface: 103.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957253
CHEMDIV-ZINC04794405