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CHEMBRIDGE-ZINC04841113

 MMsINC code: MMs00798273
Type: Neutral
Formula: C14H16BrClN2O
SMILES:   Brc1cc(Cl)cc(C)c1OCCCCn1ccnc1
InChI:   InChI=1/C14H16BrClN2O/c1-11-8-12(16)9-13(15)14(11)19-7-3-2-5-18-6-4-17-10-18/h4,6,8-10H,2-3,5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.652 g/mol  logS: -4.11652  SlogP: 4.73302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508684  Sterimol/B1: 2.2101  Sterimol/B2: 3.09875  Sterimol/B3: 3.65413
  Sterimol/B4: 7.42972  Sterimol/L: 17.316 
 
 Surface and Volume Properties
  Accessible surface: 550.321  Positive charged surface: 302.013  Negative charged surface: 248.307  Volume: 287.625
  Hydrophobic surface: 509.073  Hydrophilic surface: 41.248
 
 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: no related molecules available.