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PUBCHEM-ZINC03738365

 MMsINC code: MMs03065323
Type: Neutral
Formula: C21H23BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OCCCC)ccc1
InChI:   InChI=1/C21H23BrN2O/c1-2-3-11-25-16-6-4-5-14(12-16)20-21-17(9-10-23-20)18-13-15(22)7-8-19(18)24-21/h4-8,12-13,20,23-24H,2-3,9-11H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.332 g/mol  logS: -5.70494  SlogP: 5.43987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527053  Sterimol/B1: 2.76273  Sterimol/B2: 5.02795  Sterimol/B3: 5.2866
  Sterimol/B4: 6.4164  Sterimol/L: 19.9166 
 
 Surface and Volume Properties
  Accessible surface: 653.753  Positive charged surface: 400.864  Negative charged surface: 247.707  Volume: 361.75
  Hydrophobic surface: 587.507  Hydrophilic surface: 66.246
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065324
PUBCHEM-ZINC03738365