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IFLAB-ZINC04062833

 MMsINC code: MMs02011439
Type: Neutral
Formula: C22H28FN5O2
SMILES:   Fc1ccc(cc1)CNC(=O)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -2.78015  SlogP: 1.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770012  Sterimol/B1: 2.54581  Sterimol/B2: 3.27024  Sterimol/B3: 5.2683
  Sterimol/B4: 9.84542  Sterimol/L: 18.6764 
 
 Surface and Volume Properties
  Accessible surface: 718.013  Positive charged surface: 497.389  Negative charged surface: 220.624  Volume: 397.75
  Hydrophobic surface: 579.902  Hydrophilic surface: 138.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02011440
IFLAB-ZINC04062833