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ENAMINE-ZINC04218917

 MMsINC code: MMs01535985
Type: Tautomer
Formula: C19H21N3
SMILES:   n1n(cc(CNC)c1-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H21N3/c1-14-9-10-16(11-15(14)2)19-17(12-20-3)13-22(21-19)18-7-5-4-6-8-18/h4-11,13,20H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.62231  SlogP: 4.14194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567505  Sterimol/B1: 2.84164  Sterimol/B2: 3.84211  Sterimol/B3: 4.1924
  Sterimol/B4: 7.83065  Sterimol/L: 16.2057 
 
 Surface and Volume Properties
  Accessible surface: 581.852  Positive charged surface: 360.658  Negative charged surface: 221.194  Volume: 310.125
  Hydrophobic surface: 527.565  Hydrophilic surface: 54.287
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01535984
ENAMINE-ZINC04218917