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CHEMDIV-ZINC04794411

 MMsINC code: MMs00957260
Type: Neutral
Formula: C32H34FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH
]c1)cccc2
InChI:   InChI=1/C32H34FN5O2/c1-36-30(25-21-35-27-13-6-4-9-22(25)27)29(23-10-2-3-11-24(23)32(36)40)31(39)34-15-8-16-37-17-19-38(20-18-37)28-14-7-5-12-26(28)33/h2-7,9-14,21,29-30,35H,8,15-20H2,1H3,(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)=181.41 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: 0.0859509  Sterimol/B1: 2.20946  Sterimol/B2: 4.07784  Sterimol/B3: 8.0172
  Sterimol/B4: 8.20428  Sterimol/L: 23.0547 
 
 Surface and Volume Properties
  Accessible surface: 866.017  Positive charged surface: 578.484  Negative charged surface: 284.717  Volume: 521
  Hydrophobic surface: 765.22  Hydrophilic surface: 100.797
 
 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


MMs00957261
CHEMDIV-ZINC04794411