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AURORAFEINCHEMIE-ZINC06517559

 MMsINC code: MMs00476993
Type: Tautomer
Formula: C19H26N2
SMILES:   N(CC)(CC)c1ccc(cc1)CNC(C)c1ccccc1
InChI:   InChI=1/C19H26N2/c1-4-21(5-2)19-13-11-17(12-14-19)15-20-16(3)18-9-7-6-8-10-18/h6-14,16,20H,4-5,15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -3.80232  SlogP: 4.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675052  Sterimol/B1: 3.07757  Sterimol/B2: 3.47256  Sterimol/B3: 4.09139
  Sterimol/B4: 6.59029  Sterimol/L: 16.5851 
 
 Surface and Volume Properties
  Accessible surface: 592.905  Positive charged surface: 392.169  Negative charged surface: 200.736  Volume: 318.75
  Hydrophobic surface: 500.664  Hydrophilic surface: 92.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00476992
AURORAFEINCHEMIE-ZINC06517559