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PUBCHEM-ZINC00750117

 MMsINC code: MMs02737318
Type: Neutral
Formula: C23H26BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NC2CC2)c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C23H26BrN3O2/c1-15-9-11-27(12-10-15)21-8-7-19(14-20(21)23(29)25-18-5-6-18)26-22(28)16-3-2-4-17(24)13-16/h2-4,7-8,13-15,18H,5-6,9-12H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.384 g/mol  logS: -6.34055  SlogP: 4.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470031  Sterimol/B1: 2.56033  Sterimol/B2: 3.57515  Sterimol/B3: 3.7471
  Sterimol/B4: 9.73946  Sterimol/L: 19.1217 
 
 Surface and Volume Properties
  Accessible surface: 722.175  Positive charged surface: 425.728  Negative charged surface: 296.447  Volume: 408.5
  Hydrophobic surface: 585.816  Hydrophilic surface: 136.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.