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PUBCHEM-ZINC05409195

 MMsINC code: MMs03260010
Type: Neutral
Formula: C20H23FN4O2
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1[nH]ncc1)C1CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C20H23FN4O2/c21-14-7-5-13(6-8-14)18(19(26)23-15-3-1-2-4-15)25(16-9-10-16)20(27)17-11-12-22-24-17/h5-8,11-12,15-16,18H,1-4,9-10H2,(H,22,24)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.428 g/mol  logS: -3.75773  SlogP: 3.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216307  Sterimol/B1: 2.55636  Sterimol/B2: 4.99713  Sterimol/B3: 6.09127
  Sterimol/B4: 9.28636  Sterimol/L: 13.8177 
 
 Surface and Volume Properties
  Accessible surface: 592.088  Positive charged surface: 380.082  Negative charged surface: 212.006  Volume: 345.75
  Hydrophobic surface: 494.835  Hydrophilic surface: 97.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.