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PUBCHEM-ZINC04186232

 MMsINC code: MMs03097177
Type: Neutral
Formula: C29H29FN4O
SMILES:   Fc1ccccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C29H29FN4O/c1-20-12-13-22(3)27(18-20)34-28(19-25(31-34)23-9-5-6-10-24(23)30)29(35)33-16-14-32(15-17-33)26-11-7-4-8-21(26)2/h4-13,18-19H,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.576 g/mol  logS: -7.08746  SlogP: 5.56606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146239  Sterimol/B1: 2.12953  Sterimol/B2: 2.45006  Sterimol/B3: 6.65091
  Sterimol/B4: 13.2513  Sterimol/L: 16.2628 
 
 Surface and Volume Properties
  Accessible surface: 767.719  Positive charged surface: 476.993  Negative charged surface: 290.726  Volume: 461.5
  Hydrophobic surface: 727.239  Hydrophilic surface: 40.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.