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PUBCHEM-ZINC00694657

 MMsINC code: MMs02729714
Type: Neutral
Formula: C26H30BrN5O2
SMILES:   Brc1ccccc1NC(=O)N1CCCN(CC1)c1nc(nc(C)c1Cc1ccc(OC)cc1)C
InChI:   InChI=1/C26H30BrN5O2/c1-18-22(17-20-9-11-21(34-3)12-10-20)25(29-19(2)28-18)31-13-6-14-32(16-15-31)26(33)30-24-8-5-4-7-23(24)27/h4-5,7-12H,6,13-17H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.463 g/mol  logS: -5.85806  SlogP: 5.19951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10991  Sterimol/B1: 3.00794  Sterimol/B2: 3.48292  Sterimol/B3: 6.20219
  Sterimol/B4: 9.16403  Sterimol/L: 19.4467 
 
 Surface and Volume Properties
  Accessible surface: 764.106  Positive charged surface: 484.518  Negative charged surface: 279.589  Volume: 465.375
  Hydrophobic surface: 703.561  Hydrophilic surface: 60.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.