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IBS-ZINC04657374

 MMsINC code: MMs01887920
Type: Neutral
Formula: C20H26BrNO2
SMILES:   Brc1ccc(OCC(=O)NC(C)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C20H26BrNO2/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)22-19(23)12-24-18-4-2-17(21)3-5-18/h2-5,13-16H,6-12H2,1H3,(H,22,23)/t13-,14-,15+,16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.337 g/mol  logS: -6.74315  SlogP: 4.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698049  Sterimol/B1: 2.13986  Sterimol/B2: 2.66424  Sterimol/B3: 4.98176
  Sterimol/B4: 6.78374  Sterimol/L: 18.4903 
 
 Surface and Volume Properties
  Accessible surface: 609.387  Positive charged surface: 366.303  Negative charged surface: 243.085  Volume: 347
  Hydrophobic surface: 548.264  Hydrophilic surface: 61.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.