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PUBCHEM-ZINC03737906

 MMsINC code: MMs03064977
Type: Neutral
Formula: C21H23BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OC)cc1C(C)C
InChI:   InChI=1/C21H23BrN2O/c1-12(2)17-11-14(25-3)5-6-15(17)20-21-16(8-9-23-20)18-10-13(22)4-7-19(18)24-21/h4-7,10-12,20,23-24H,8-9H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.332 g/mol  logS: -6.1651  SlogP: 5.39297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121931  Sterimol/B1: 2.97073  Sterimol/B2: 3.43713  Sterimol/B3: 4.53591
  Sterimol/B4: 8.60235  Sterimol/L: 15.9134 
 
 Surface and Volume Properties
  Accessible surface: 615.794  Positive charged surface: 383.627  Negative charged surface: 227.294  Volume: 357.75
  Hydrophobic surface: 536.888  Hydrophilic surface: 78.906
 
 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


MMs03064978
PUBCHEM-ZINC03737906