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ASINEX-ZINC02059308

 MMsINC code: MMs00261828
Type: Neutral
Formula: C18H19BrN2O
SMILES:   Brc1cc(CNCCc2c3c([nH]c2)cccc3)c(OC)cc1
InChI:   InChI=1/C18H19BrN2O/c1-22-18-7-6-15(19)10-14(18)11-20-9-8-13-12-21-17-5-3-2-4-16(13)17/h2-7,10,12,20-21H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.267 g/mol  logS: -4.38542  SlogP: 4.53767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309614  Sterimol/B1: 2.28186  Sterimol/B2: 2.98392  Sterimol/B3: 3.27012
  Sterimol/B4: 8.2895  Sterimol/L: 17.0875 
 
 Surface and Volume Properties
  Accessible surface: 605.958  Positive charged surface: 358.735  Negative charged surface: 243.349  Volume: 320.125
  Hydrophobic surface: 539.636  Hydrophilic surface: 66.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00261829
ASINEX-ZINC02059308