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PUBCHEM-ZINC00838893

 MMsINC code: MMs02739283
Type: Neutral
Formula: C23H22F2N8O2
SMILES:   Fc1cc(F)ccc1C(O)(C(N1CCN(c2ccc(-n3ncnc3)cc2)C1=O)C)Cn1ncnc1
InChI:   InChI=1/C23H22F2N8O2/c1-16(23(35,11-30-14-26-12-28-30)20-7-2-17(24)10-21(20)25)31-8-9-32(22(31)34)18-3-5-19(6-4-18)33-15-27-13-29-33/h2-7,10,12-16,35H,8-9,11H2,1H3/t16-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=135.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.479 g/mol  logS: -4.4508  SlogP: 2.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109983  Sterimol/B1: 1.969  Sterimol/B2: 3.93878  Sterimol/B3: 7.17573
  Sterimol/B4: 7.20045  Sterimol/L: 19.8088 
 
 Surface and Volume Properties
  Accessible surface: 698.801  Positive charged surface: 452.458  Negative charged surface: 246.343  Volume: 421.375
  Hydrophobic surface: 524.243  Hydrophilic surface: 174.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.