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CHEMDIV-ZINC04794363

 MMsINC code: MMs00957229
Type: Neutral
Formula: C29H27FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cc
cc3)cc1
InChI:   InChI=1/C29H27FN4O2/c1-32-27(24-18-31-25-9-5-4-6-21(24)25)26(22-7-2-3-8-23(22)28(32)35)29(36)34-16-14-33(15-17-34)20-12-10-19(30)11-13-20/h2-13,18,26-27,31H,14-17H2,1H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.559 g/mol  logS: -5.7734  SlogP: 4.6618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861725  Sterimol/B1: 2.5021  Sterimol/B2: 5.21204  Sterimol/B3: 6.36236
  Sterimol/B4: 6.79317  Sterimol/L: 19.6037 
 
 Surface and Volume Properties
  Accessible surface: 710.806  Positive charged surface: 426.954  Negative charged surface: 281.259  Volume: 452.625
  Hydrophobic surface: 625.95  Hydrophilic surface: 84.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.