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ASINEX-ZINC02023137

MMsINC code: MMs00260575

Type: Neutral
Formula: C15H13N
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC=C
InChI:   InChI=1/C15H13N/c1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h2-10H,1,11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.276 g/mol  logS: -3.9117  SlogP: 4.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682163  Sterimol/B1: 2.097  Sterimol/B2: 2.40676  Sterimol/B3: 3.56872
  Sterimol/B4: 8.56959  Sterimol/L: 11.3478 
 
 Surface and Volume Properties
  Accessible surface: 424.599  Positive charged surface: 223.567  Negative charged surface: 189.377  Volume: 222.375
  Hydrophobic surface: 369.903  Hydrophilic surface: 54.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.