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ENAMINE-ZINC03334449

 MMsINC code: MMs01378834
Type: Neutral
Formula: C19H22BrNO3
SMILES:   Brc1ccc(cc1)C(=O)NC(C)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H22BrNO3/c1-4-23-17-11-8-15(12-18(17)24-5-2)13(3)21-19(22)14-6-9-16(20)10-7-14/h6-13H,4-5H2,1-3H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.293 g/mol  logS: -5.47169  SlogP: 4.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776184  Sterimol/B1: 2.55976  Sterimol/B2: 3.56453  Sterimol/B3: 4.71025
  Sterimol/B4: 9.24825  Sterimol/L: 17.6583 
 
 Surface and Volume Properties
  Accessible surface: 660.662  Positive charged surface: 372.17  Negative charged surface: 288.492  Volume: 348.625
  Hydrophobic surface: 549.964  Hydrophilic surface: 110.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.