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PUBCHEM-ZINC06891493

 MMsINC code: MMs03892367
Type: Neutral
Formula: C21H27FN4O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(C(C)C)C(=O)NCC
InChI:   InChI=1/C21H27FN4O2/c1-4-23-21(28)26(15(2)3)14-19(27)25-12-11-24-10-6-9-18(24)20(25)16-7-5-8-17(22)13-16/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,23,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.471 g/mol  logS: -3.01632  SlogP: 3.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471734  Sterimol/B1: 2.25338  Sterimol/B2: 4.70297  Sterimol/B3: 6.4032
  Sterimol/B4: 9.09543  Sterimol/L: 13.6812 
 
 Surface and Volume Properties
  Accessible surface: 619.358  Positive charged surface: 410.017  Negative charged surface: 209.34  Volume: 374.75
  Hydrophobic surface: 505.9  Hydrophilic surface: 113.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.