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IFLAB-ZINC04330533

 MMsINC code: MMs02042410
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1ccccc1NC(=O)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H27FN4O2/c1-26(2)17-11-9-16(10-12-17)20(27-13-5-6-14-27)15-24-21(28)22(29)25-19-8-4-3-7-18(19)23/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -4.2001  SlogP: 2.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549186  Sterimol/B1: 2.54631  Sterimol/B2: 2.70449  Sterimol/B3: 4.76588
  Sterimol/B4: 7.90765  Sterimol/L: 20.8918 
 
 Surface and Volume Properties
  Accessible surface: 687.149  Positive charged surface: 483.77  Negative charged surface: 203.379  Volume: 386.875
  Hydrophobic surface: 608.433  Hydrophilic surface: 78.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02042411
IFLAB-ZINC04330533