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PUBCHEM-ZINC06487886

 MMsINC code: MMs03762709
Type: Neutral
Formula: C21H23FN4O4
SMILES:   Fc1ccc(-n2nc(c3nc4CC(C)C(=Cc4nc23)C)C(O)C(O)C(O)CO)cc1
InChI:   InChI=1/C21H23FN4O4/c1-10-7-14-15(8-11(10)2)24-21-18(23-14)17(20(30)19(29)16(28)9-27)25-26(21)13-5-3-12(22)4-6-13/h3-6,8,10,16,19-20,27-30H,7,9H2,1-2H3/t10-,16-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=150.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.437 g/mol  logS: -3.38298  SlogP: 1.39307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910817  Sterimol/B1: 2.09318  Sterimol/B2: 2.62539  Sterimol/B3: 5.23893
  Sterimol/B4: 11.2752  Sterimol/L: 16.7161 
 
 Surface and Volume Properties
  Accessible surface: 678.424  Positive charged surface: 428.456  Negative charged surface: 249.969  Volume: 374.125
  Hydrophobic surface: 478.899  Hydrophilic surface: 199.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.