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ASINEX-ZINC04998568

 MMsINC code: MMs00427746
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1ccc(cc1)-c1oc(cc1)CNCc1ccncc1
InChI:   InChI=1/C17H15BrN2O/c18-15-3-1-14(2-4-15)17-6-5-16(21-17)12-20-11-13-7-9-19-10-8-13/h1-10,20H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -4.87228  SlogP: 4.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669634  Sterimol/B1: 3.23682  Sterimol/B2: 3.62253  Sterimol/B3: 4.38625
  Sterimol/B4: 5.86127  Sterimol/L: 17.7592 
 
 Surface and Volume Properties
  Accessible surface: 577.24  Positive charged surface: 322.491  Negative charged surface: 254.748  Volume: 297.125
  Hydrophobic surface: 527.32  Hydrophilic surface: 49.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00427747
ASINEX-ZINC04998568