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PUBCHEM-ZINC03736687

 MMsINC code: MMs03064115
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)CC
InChI:   InChI=1/C20H21BrN2O/c1-3-12-4-7-18(24-2)16(10-12)19-20-14(8-9-22-19)15-11-13(21)5-6-17(15)23-20/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -5.64988  SlogP: 4.83194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203296  Sterimol/B1: 3.0441  Sterimol/B2: 3.19122  Sterimol/B3: 5.58828
  Sterimol/B4: 7.56692  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 606.309  Positive charged surface: 367.002  Negative charged surface: 233.842  Volume: 341.25
  Hydrophobic surface: 558.014  Hydrophilic surface: 48.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064116
PUBCHEM-ZINC03736687