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IBS-ZINC02317150

 MMsINC code: MMs01830908
Type: Neutral
Formula: C20H23BrN2O
SMILES:   Brc1cc2c3c(n(c2cc1)CC(O)CN1CCCCC1)cccc3
InChI:   InChI=1/C20H23BrN2O/c21-15-8-9-20-18(12-15)17-6-2-3-7-19(17)23(20)14-16(24)13-22-10-4-1-5-11-22/h2-3,6-9,12,16,24H,1,4-5,10-11,13-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -4.95536  SlogP: 4.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808402  Sterimol/B1: 2.90446  Sterimol/B2: 3.10308  Sterimol/B3: 4.5333
  Sterimol/B4: 9.63446  Sterimol/L: 15.1286 
 
 Surface and Volume Properties
  Accessible surface: 612.367  Positive charged surface: 351.302  Negative charged surface: 249.918  Volume: 349.75
  Hydrophobic surface: 583.4  Hydrophilic surface: 28.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01830909
IBS-ZINC02317150