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NCID-ZINC05124689

 MMsINC code: MMs02443832
Type: Neutral
Formula: C18H15N
SMILES:   N(=C(\C)/c1cc2c(cc1)cccc2)/c1ccccc1
InChI:   InChI=1/C18H15N/c1-14(19-18-9-3-2-4-10-18)16-12-11-15-7-5-6-8-17(15)13-16/h2-13H,1H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.325 g/mol  logS: -5.49366  SlogP: 4.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236803  Sterimol/B1: 2.38598  Sterimol/B2: 2.40476  Sterimol/B3: 3.20205
  Sterimol/B4: 6.0506  Sterimol/L: 16.2558 
 
 Surface and Volume Properties
  Accessible surface: 491.894  Positive charged surface: 258.471  Negative charged surface: 222.802  Volume: 261.375
  Hydrophobic surface: 482.293  Hydrophilic surface: 9.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.