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SIAL-ZINC04531346

 MMsINC code: MMs03917797
Type: Ionized
Formula: C21H25Br2N2O2+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C21H24Br2N2O2/c1-13-9-24(10-14(2)27-13)11-17(26)12-25-20-5-3-15(22)7-18(20)19-8-16(23)4-6-21(19)25/h3-8,13-14,17,26H,9-12H2,1-2H3/p+1/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.251 g/mol  logS: -6.21311  SlogP: 3.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113274  Sterimol/B1: 2.14018  Sterimol/B2: 6.18014  Sterimol/B3: 6.41269
  Sterimol/B4: 6.80751  Sterimol/L: 16.8297 
 
 Surface and Volume Properties
  Accessible surface: 694.957  Positive charged surface: 356.698  Negative charged surface: 326.319  Volume: 407.125
  Hydrophobic surface: 614.978  Hydrophilic surface: 79.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03917796
SIAL-ZINC04531346