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AURORAFEINCHEMIE-ZINC02769400

 MMsINC code: MMs00455482
Type: Tautomer
Formula: C13H20BrN
SMILES:   BrC1=CCC(NC1CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H20BrN/c1-9(2)7-11-5-6-12(14)13(15-11)8-10(3)4/h6,11,13,15H,1,3,5,7-8H2,2,4H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.214 g/mol  logS: -3.09714  SlogP: 4.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21922  Sterimol/B1: 2.22708  Sterimol/B2: 3.64603  Sterimol/B3: 4.80287
  Sterimol/B4: 6.77029  Sterimol/L: 11.035 
 
 Surface and Volume Properties
  Accessible surface: 446.016  Positive charged surface: 246.144  Negative charged surface: 199.872  Volume: 251.5
  Hydrophobic surface: 376.046  Hydrophilic surface: 69.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00455481
AURORAFEINCHEMIE-ZINC02769400