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PUBCHEM-ZINC02475942

 MMsINC code: MMs02888840
Type: Neutral
Formula: C22H20BrN5O4
SMILES:   Brc1ccc(cc1)Cn1c2c(nc1NCc1cc3OCOc3cc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C22H20BrN5O4/c1-26-19-18(20(29)27(2)22(26)30)28(11-13-3-6-15(23)7-4-13)21(25-19)24-10-14-5-8-16-17(9-14)32-12-31-16/h3-9H,10-12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.337 g/mol  logS: -5.66782  SlogP: 4.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812468  Sterimol/B1: 2.22335  Sterimol/B2: 2.91177  Sterimol/B3: 5.25435
  Sterimol/B4: 11.965  Sterimol/L: 18.1592 
 
 Surface and Volume Properties
  Accessible surface: 714.154  Positive charged surface: 449.856  Negative charged surface: 264.297  Volume: 410.125
  Hydrophobic surface: 558.804  Hydrophilic surface: 155.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.