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CHEMDIV-ZINC06738589

 MMsINC code: MMs01006887
Type: Neutral
Formula: C22H27FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1CC(CCC1)C)-c1ccccc1F)C
InChI:   InChI=1/C22H27FN4OS/c1-15-7-5-11-27(14-15)12-6-10-24-21(28)19-13-17-20(25-26(2)22(17)29-19)16-8-3-4-9-18(16)23/h3-4,8-9,13,15H,5-7,10-12,14H2,1-2H3,(H,24,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.02465  SlogP: 4.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143124  Sterimol/B1: 2.3509  Sterimol/B2: 4.17757  Sterimol/B3: 4.32031
  Sterimol/B4: 7.0506  Sterimol/L: 22.8599 
 
 Surface and Volume Properties
  Accessible surface: 726.379  Positive charged surface: 483.503  Negative charged surface: 237.205  Volume: 397.75
  Hydrophobic surface: 637.468  Hydrophilic surface: 88.911
 
 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


MMs01006888
CHEMDIV-ZINC06738589