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CHEMDIV-ZINC04992447

 MMsINC code: MMs00977501
Type: Neutral
Formula: C21H21BrN2O2
SMILES:   Brc1ccc(NC(=O)c2c3c(CN(C4CCCCC4)C3=O)ccc2)cc1
InChI:   InChI=1/C21H21BrN2O2/c22-15-9-11-16(12-10-15)23-20(25)18-8-4-5-14-13-24(21(26)19(14)18)17-6-2-1-3-7-17/h4-5,8-12,17H,1-3,6-7,13H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=87.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.315 g/mol  logS: -6.07894  SlogP: 5.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572185  Sterimol/B1: 2.45652  Sterimol/B2: 3.40647  Sterimol/B3: 3.95017
  Sterimol/B4: 10.6808  Sterimol/L: 16.1454 
 
 Surface and Volume Properties
  Accessible surface: 636.34  Positive charged surface: 371.342  Negative charged surface: 264.999  Volume: 359.875
  Hydrophobic surface: 588.15  Hydrophilic surface: 48.19
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.