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CHEMDIV-ZINC03582811

 MMsINC code: MMs00910836
Type: Neutral
Formula: C29H27FN4O
SMILES:   Fc1ccc(N2CCN(CC2)c2nc3c(cccc3)c(c2)C(=O)Nc2cc3CCCc3cc2)cc1
InChI:   InChI=1/C29H27FN4O/c30-22-9-12-24(13-10-22)33-14-16-34(17-15-33)28-19-26(25-6-1-2-7-27(25)32-28)29(35)31-23-11-8-20-4-3-5-21(20)18-23/h1-2,6-13,18-19H,3-5,14-17H2,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.56 g/mol  logS: -7.70867  SlogP: 5.44144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257493  Sterimol/B1: 2.6989  Sterimol/B2: 3.0989  Sterimol/B3: 3.95127
  Sterimol/B4: 10.4592  Sterimol/L: 21.9382 
 
 Surface and Volume Properties
  Accessible surface: 772.801  Positive charged surface: 487.262  Negative charged surface: 280.348  Volume: 447.625
  Hydrophobic surface: 706.38  Hydrophilic surface: 66.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.