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PUBCHEM-ZINC02165188

MMsINC code: MMs02878658

Type: Neutral
Formula: C15H17N
SMILES:   N(C(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C15H17N/c1-16-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.308 g/mol  logS: -2.95475  SlogP: 3.28527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141737  Sterimol/B1: 2.14227  Sterimol/B2: 2.52433  Sterimol/B3: 5.17295
  Sterimol/B4: 5.725  Sterimol/L: 14.2325 
 
 Surface and Volume Properties
  Accessible surface: 461.126  Positive charged surface: 296.433  Negative charged surface: 164.692  Volume: 234.625
  Hydrophobic surface: 452.412  Hydrophilic surface: 8.714
 
 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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Ions/Tautomers related molecules


MMs02878659
PUBCHEM-ZINC02165188