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PUBCHEM-ZINC03737266

 MMsINC code: MMs03064487
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)c(cc1OC)C
InChI:   InChI=1/C20H21BrN2O2/c1-11-8-18(25-3)15(10-17(11)24-2)19-20-13(6-7-22-19)14-9-12(21)4-5-16(14)23-20/h4-5,8-10,19,22-23H,6-7H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -4.87159  SlogP: 4.58659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227654  Sterimol/B1: 3.06854  Sterimol/B2: 4.65529  Sterimol/B3: 5.87651
  Sterimol/B4: 5.8851  Sterimol/L: 16.2039 
 
 Surface and Volume Properties
  Accessible surface: 620.441  Positive charged surface: 401.166  Negative charged surface: 213.868  Volume: 349.75
  Hydrophobic surface: 593.309  Hydrophilic surface: 27.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064488
PUBCHEM-ZINC03737266