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AURORAFEINCHEMIE-ZINC04167729

 MMsINC code: MMs00468852
Type: Tautomer
Formula: C16H19N
SMILES:   N(C(C)c1ccccc1)Cc1ccccc1C
InChI:   InChI=1/C16H19N/c1-13-8-6-7-11-16(13)12-17-14(2)15-9-4-3-5-10-15/h3-11,14,17H,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -3.69441  SlogP: 4.20772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137226  Sterimol/B1: 2.23371  Sterimol/B2: 2.25157  Sterimol/B3: 5.45385
  Sterimol/B4: 6.45725  Sterimol/L: 13.9568 
 
 Surface and Volume Properties
  Accessible surface: 487.461  Positive charged surface: 287.389  Negative charged surface: 200.072  Volume: 251.875
  Hydrophobic surface: 458.632  Hydrophilic surface: 28.829
 
 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:


MMs00468851
AURORAFEINCHEMIE-ZINC04167729