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TIMTEC-ZINC00678532

 MMsINC code: MMs03946310
Type: Neutral
Formula: C19H18BrN4O4+
SMILES:   Brc1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17BrN4O4/c1-23-16-15(17(26)22-19(23)27)24(18(20)21-16)9-13(25)10-28-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,25H,9-10H2,1H3,(H,22,26,27)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.281 g/mol  logS: -5.98212  SlogP: 2.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548616  Sterimol/B1: 3.09966  Sterimol/B2: 4.16229  Sterimol/B3: 4.86294
  Sterimol/B4: 5.77817  Sterimol/L: 20.2056 
 
 Surface and Volume Properties
  Accessible surface: 645.607  Positive charged surface: 363.412  Negative charged surface: 271.424  Volume: 361.375
  Hydrophobic surface: 460.222  Hydrophilic surface: 185.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.