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PUBCHEM-ZINC03581444

 MMsINC code: MMs03017047
Type: Neutral
Formula: C21H23F2N5O2
SMILES:   Fc1cccc(F)c1Nc1ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c1
InChI:   InChI=1/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.444 g/mol  logS: -4.48659  SlogP: 3.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213396  Sterimol/B1: 3.10152  Sterimol/B2: 3.9647  Sterimol/B3: 4.11052
  Sterimol/B4: 5.76051  Sterimol/L: 21.8565 
 
 Surface and Volume Properties
  Accessible surface: 716.114  Positive charged surface: 493.441  Negative charged surface: 222.673  Volume: 380.875
  Hydrophobic surface: 562.363  Hydrophilic surface: 153.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03017048
PUBCHEM-ZINC03581444