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IBS-ZINC01322212

 MMsINC code: MMs01767261
Type: Neutral
Formula: C18H17BrN2O
SMILES:   Brc1ccc(cc1)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C18H17BrN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.251 g/mol  logS: -4.66074  SlogP: 4.26957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862444  Sterimol/B1: 3.72235  Sterimol/B2: 4.09108  Sterimol/B3: 4.55623
  Sterimol/B4: 6.6222  Sterimol/L: 16.5984 
 
 Surface and Volume Properties
  Accessible surface: 561.587  Positive charged surface: 329.225  Negative charged surface: 226.134  Volume: 308.875
  Hydrophobic surface: 519.138  Hydrophilic surface: 42.449
 
 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


MMs01767262
IBS-ZINC01322212