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PUBCHEM-ZINC03929617

 MMsINC code: MMs03084768
Type: Neutral
Formula: C27H29BrN4O6
SMILES:   BrC1Cc2c3c([nH]c(c3)C)c(OC(=O)N(C)C)cc2N(C1)C(=O)c1[nH]c2c(c
c(OC)c(OC)c2OC)c1
InChI:   InChI=1/C27H29BrN4O6/c1-13-7-17-16-10-15(28)12-32(19(16)11-20(23(17)29-13)38-27(34)31(2)3)26(33)18-8-14-9-21(35-4)24(36-5)25(37-6)22(14)30-18/h7-9,11,15,29-30H,10,12H2,1-6H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.455 g/mol  logS: -5.80492  SlogP: 5.43009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505138  Sterimol/B1: 3.59221  Sterimol/B2: 3.75176  Sterimol/B3: 4.82519
  Sterimol/B4: 9.55556  Sterimol/L: 19.9023 
 
 Surface and Volume Properties
  Accessible surface: 845.944  Positive charged surface: 597.901  Negative charged surface: 236.875  Volume: 496.5
  Hydrophobic surface: 669.903  Hydrophilic surface: 176.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.