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PUBCHEM-ZINC06144937

 MMsINC code: MMs03562139
Type: Neutral
Formula: C21H27FN4O3
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(CCOC)C(=O)NCC
InChI:   InChI=1/C21H27FN4O3/c1-3-23-21(28)25(13-14-29-2)15-19(27)26-12-11-24-10-6-9-18(24)20(26)16-7-4-5-8-17(16)22/h4-10,20H,3,11-15H2,1-2H3,(H,23,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.47 g/mol  logS: -2.50454  SlogP: 2.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161373  Sterimol/B1: 2.83751  Sterimol/B2: 3.45593  Sterimol/B3: 6.01885
  Sterimol/B4: 9.27922  Sterimol/L: 15.6254 
 
 Surface and Volume Properties
  Accessible surface: 663.49  Positive charged surface: 481.718  Negative charged surface: 181.772  Volume: 383.125
  Hydrophobic surface: 583.392  Hydrophilic surface: 80.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.