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PUBCHEM-ZINC03736628

 MMsINC code: MMs03064065
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(C)c(OC)cc1C
InChI:   InChI=1/C20H21BrN2O/c1-11-9-18(24-3)12(2)8-15(11)19-20-14(6-7-22-19)16-10-13(21)4-5-17(16)23-20/h4-5,8-10,19,22-23H,6-7H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -5.29513  SlogP: 4.88641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184103  Sterimol/B1: 2.12733  Sterimol/B2: 4.26029  Sterimol/B3: 6.60386
  Sterimol/B4: 7.03437  Sterimol/L: 16.7635 
 
 Surface and Volume Properties
  Accessible surface: 599.424  Positive charged surface: 365.402  Negative charged surface: 228.33  Volume: 341.875
  Hydrophobic surface: 569.499  Hydrophilic surface: 29.925
 
 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


MMs03064066
PUBCHEM-ZINC03736628