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PUBCHEM-ZINC03268715

 MMsINC code: MMs03010526
Type: Ionized
Formula: C25H26Br2N3O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H25Br2N3O/c26-18-6-8-24-22(14-18)23-15-19(27)7-9-25(23)30(24)17-21(31)16-28-10-12-29(13-11-28)20-4-2-1-3-5-20/h1-9,14-15,21,31H,10-13,16-17H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.311 g/mol  logS: -7.1378  SlogP: 4.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539203  Sterimol/B1: 3.62193  Sterimol/B2: 4.51716  Sterimol/B3: 6.30502
  Sterimol/B4: 6.57193  Sterimol/L: 20.2511 
 
 Surface and Volume Properties
  Accessible surface: 764.04  Positive charged surface: 387.243  Negative charged surface: 366.145  Volume: 455.75
  Hydrophobic surface: 713.996  Hydrophilic surface: 50.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03010525
PUBCHEM-ZINC03268715