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IBS-ZINC01514035

 MMsINC code: MMs01771245
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7092 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: 0.0804278  Sterimol/B1: 2.69754  Sterimol/B2: 3.51535  Sterimol/B3: 3.91183
  Sterimol/B4: 9.27136  Sterimol/L: 15.9189 
 
 Surface and Volume Properties
  Accessible surface: 608.212  Positive charged surface: 351.806  Negative charged surface: 244.781  Volume: 350.375
  Hydrophobic surface: 580.339  Hydrophilic surface: 27.873
 
 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


MMs01771246
IBS-ZINC01514035