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ASINEX-ZINC00642144

 MMsINC code: MMs00144706
Type: Ionized
Formula: C21H25Br2N2O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCCCCC1
InChI:   InChI=1/C21H24Br2N2O/c22-15-5-7-20-18(11-15)19-12-16(23)6-8-21(19)25(20)14-17(26)13-24-9-3-1-2-4-10-24/h5-8,11-12,17,26H,1-4,9-10,13-14H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.252 g/mol  logS: -6.22313  SlogP: 4.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109263  Sterimol/B1: 2.87422  Sterimol/B2: 3.66883  Sterimol/B3: 4.08372
  Sterimol/B4: 10.1065  Sterimol/L: 15.4472 
 
 Surface and Volume Properties
  Accessible surface: 672.492  Positive charged surface: 353.532  Negative charged surface: 307.464  Volume: 395
  Hydrophobic surface: 641.055  Hydrophilic surface: 31.437
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00144705
ASINEX-ZINC00642144