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NCID-ZINC05833598

 MMsINC code: MMs02504148
Type: Neutral
Formula: C26H28BrN5O3
SMILES:   Brc1nc(N(C)C)c2ncn(c2n1)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C26H28BrN5O3/c1-16-5-9-18(10-6-16)33-14-21-20(34-19-11-7-17(2)8-12-19)13-22(35-21)32-15-28-23-24(31(3)4)29-26(27)30-25(23)32/h5-12,15,20-22H,13-14H2,1-4H3/t20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.446 g/mol  logS: -8.30801  SlogP: 5.18124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592242  Sterimol/B1: 3.31953  Sterimol/B2: 3.56788  Sterimol/B3: 5.90844
  Sterimol/B4: 12.0086  Sterimol/L: 20.0203 
 
 Surface and Volume Properties
  Accessible surface: 829.871  Positive charged surface: 511.701  Negative charged surface: 318.17  Volume: 472.5
  Hydrophobic surface: 766.49  Hydrophilic surface: 63.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.