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NCID-ZINC05063958

MMsINC code: MMs02435461

Type: Neutral
Formula: C16H18N2
SMILES:   N(=Nc1ccccc1)c1ccc(cc1)CCCC
InChI:   InChI=1/C16H18N2/c1-2-3-7-14-10-12-16(13-11-14)18-17-15-8-5-4-6-9-15/h4-6,8-13H,2-3,7H2,1H3/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -5.29726  SlogP: 5.44457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325556  Sterimol/B1: 2.15248  Sterimol/B2: 3.43334  Sterimol/B3: 4.55994
  Sterimol/B4: 4.56743  Sterimol/L: 18.4082 
 
 Surface and Volume Properties
  Accessible surface: 526.993  Positive charged surface: 321.652  Negative charged surface: 205.341  Volume: 260.375
  Hydrophobic surface: 503.669  Hydrophilic surface: 23.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.