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CHEMBRIDGE-ZINC03388091

 MMsINC code: MMs00753038
Type: Neutral
Formula: C12H19BrN2O
SMILES:   Brc1cc(OCCCCNCCN)ccc1
InChI:   InChI=1/C12H19BrN2O/c13-11-4-3-5-12(10-11)16-9-2-1-7-15-8-6-14/h3-5,10,15H,1-2,6-9,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.201 g/mol  logS: -2.38749  SlogP: 2.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146074  Sterimol/B1: 2.31251  Sterimol/B2: 2.5262  Sterimol/B3: 3.08208
  Sterimol/B4: 6.25684  Sterimol/L: 18.1042 
 
 Surface and Volume Properties
  Accessible surface: 535.975  Positive charged surface: 343.918  Negative charged surface: 192.056  Volume: 256
  Hydrophobic surface: 443.152  Hydrophilic surface: 92.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00753039
CHEMBRIDGE-ZINC03388091