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CHEMDIV-ZINC06936097

 MMsINC code: MMs01064684
Type: Neutral
Formula: C23H27FN6O
SMILES:   Fc1cc(NC(=O)C2CCCN(C2)c2ncnc3n4CCCCCc4nc23)ccc1C
InChI:   InChI=1/C23H27FN6O/c1-15-8-9-17(12-18(15)24)27-23(31)16-6-5-10-29(13-16)21-20-22(26-14-25-21)30-11-4-2-3-7-19(30)28-20/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,27,31)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.508 g/mol  logS: -4.98636  SlogP: 4.12169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252142  Sterimol/B1: 3.39025  Sterimol/B2: 3.44416  Sterimol/B3: 4.3947
  Sterimol/B4: 5.56217  Sterimol/L: 21.8741 
 
 Surface and Volume Properties
  Accessible surface: 702.292  Positive charged surface: 518.614  Negative charged surface: 183.679  Volume: 399.5
  Hydrophobic surface: 591.613  Hydrophilic surface: 110.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.