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CHEMBRIDGE-ZINC04480162

 MMsINC code: MMs00770092
Type: Neutral
Formula: C12H17BrN2O
SMILES:   Brc1cc(OCCN2CCNCC2)ccc1
InChI:   InChI=1/C12H17BrN2O/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15/h1-3,10,14H,4-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.185 g/mol  logS: -2.33932  SlogP: 1.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128924  Sterimol/B1: 2.44502  Sterimol/B2: 3.78302  Sterimol/B3: 4.12995
  Sterimol/B4: 5.98915  Sterimol/L: 13.6121 
 
 Surface and Volume Properties
  Accessible surface: 487.227  Positive charged surface: 321.406  Negative charged surface: 165.821  Volume: 245
  Hydrophobic surface: 451.049  Hydrophilic surface: 36.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00770093
CHEMBRIDGE-ZINC04480162