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CHEMBRIDGE-ZINC02837089

 MMsINC code: MMs00723160
Type: Neutral
Formula: C20H26BrNO2
SMILES:   Brc1cc(ccc1OCC(=O)NC1C2CC3CC1CC(C2)C3)CC
InChI:   InChI=1/C20H26BrNO2/c1-2-12-3-4-18(17(21)10-12)24-11-19(23)22-20-15-6-13-5-14(8-15)9-16(20)7-13/h3-4,10,13-16,20H,2,5-9,11H2,1H3,(H,22,23)/t13-,14+,15-,16+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.337 g/mol  logS: -6.3884  SlogP: 4.33117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503114  Sterimol/B1: 2.96194  Sterimol/B2: 3.17042  Sterimol/B3: 4.9282
  Sterimol/B4: 6.57546  Sterimol/L: 18.451 
 
 Surface and Volume Properties
  Accessible surface: 621.302  Positive charged surface: 401.261  Negative charged surface: 220.041  Volume: 350.875
  Hydrophobic surface: 563.578  Hydrophilic surface: 57.724
 
 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: no related molecules available.