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CHEMBRIDGE-ZINC01072317

 MMsINC code: MMs00658577
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1ccc(NC(=O)C2CC(=O)N(C2)C(C)c2ccccc2)c(C)c1C
InChI:   InChI=1/C21H23BrN2O2/c1-13-14(2)19(10-9-18(13)22)23-21(26)17-11-20(25)24(12-17)15(3)16-7-5-4-6-8-16/h4-10,15,17H,11-12H2,1-3H3,(H,23,26)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -4.94723  SlogP: 4.70964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405908  Sterimol/B1: 2.09503  Sterimol/B2: 3.17728  Sterimol/B3: 4.26815
  Sterimol/B4: 6.79156  Sterimol/L: 19.2083 
 
 Surface and Volume Properties
  Accessible surface: 639.416  Positive charged surface: 349.546  Negative charged surface: 289.87  Volume: 366.75
  Hydrophobic surface: 560.959  Hydrophilic surface: 78.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.