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CHEMDIV-ZINC06782456

 MMsINC code: MMs01022436
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1cc2N(CC(=O)NCCCN3CCCCC3C)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C22H27FN4O2/c1-16-6-2-3-11-25(16)12-5-10-24-21(28)15-27-20-14-17(23)8-9-18(20)26-13-4-7-19(26)22(27)29/h4,7-9,13-14,16H,2-3,5-6,10-12,15H2,1H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -3.56596  SlogP: 2.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371533  Sterimol/B1: 2.21417  Sterimol/B2: 2.97353  Sterimol/B3: 4.93485
  Sterimol/B4: 8.09603  Sterimol/L: 19.7917 
 
 Surface and Volume Properties
  Accessible surface: 686.086  Positive charged surface: 438.161  Negative charged surface: 247.925  Volume: 385.5
  Hydrophobic surface: 560.822  Hydrophilic surface: 125.264
 
 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


MMs01022437
CHEMDIV-ZINC06782456