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NCID-ZINC04748113

 MMsINC code: MMs02400154
Type: Neutral
Formula: C12H18BrNO
SMILES:   Brc1ccccc1OCCN(CC)CC
InChI:   InChI=1/C12H18BrNO/c1-3-14(4-2)9-10-15-12-8-6-5-7-11(12)13/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.186 g/mol  logS: -3.07796  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811459  Sterimol/B1: 2.15111  Sterimol/B2: 2.79182  Sterimol/B3: 4.09596
  Sterimol/B4: 6.98621  Sterimol/L: 13.3792 
 
 Surface and Volume Properties
  Accessible surface: 470.45  Positive charged surface: 282.219  Negative charged surface: 188.231  Volume: 242.125
  Hydrophobic surface: 427.541  Hydrophilic surface: 42.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02400155
NCID-ZINC04748113