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IBS-ZINC02339354

 MMsINC code: MMs01836826
Type: Neutral
Formula: C20H24BrN3O
SMILES:   Brc1cc2c3c(n(c2cc1)CC(O)CN1CCN(CC1)C)cccc3
InChI:   InChI=1/C20H24BrN3O/c1-22-8-10-23(11-9-22)13-16(25)14-24-19-5-3-2-4-17(19)18-12-15(21)6-7-20(18)24/h2-7,12,16,25H,8-11,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.336 g/mol  logS: -4.24794  SlogP: 3.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905838  Sterimol/B1: 2.63098  Sterimol/B2: 5.18722  Sterimol/B3: 5.61587
  Sterimol/B4: 6.28457  Sterimol/L: 17.1106 
 
 Surface and Volume Properties
  Accessible surface: 628.299  Positive charged surface: 395.634  Negative charged surface: 222.513  Volume: 363.75
  Hydrophobic surface: 598.065  Hydrophilic surface: 30.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01836827
IBS-ZINC02339354