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CHEMBRIDGE-ZINC02968250

 MMsINC code: MMs00743959
Type: Ionized
Formula: C27H35Br2N2O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+](C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C27H34Br2N2O/c28-19-11-13-26-24(15-19)25-16-20(29)12-14-27(25)31(26)18-23(32)17-30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h11-16,21-23,32H,1-10,17-18H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.398 g/mol  logS: -8.20949  SlogP: 6.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164844  Sterimol/B1: 3.04015  Sterimol/B2: 3.76254  Sterimol/B3: 6.58683
  Sterimol/B4: 9.34901  Sterimol/L: 16.2634 
 
 Surface and Volume Properties
  Accessible surface: 775.961  Positive charged surface: 435.062  Negative charged surface: 329.068  Volume: 488
  Hydrophobic surface: 758.292  Hydrophilic surface: 17.669
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00743958
CHEMBRIDGE-ZINC02968250