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ASINEX-ZINC02293908

 MMsINC code: MMs00267950
Type: Neutral
Formula: C25H23N
SMILES:   n1c2c(c3c(CCC3)c1-c1ccc(cc1)C(C)C)c1c(cc2)cccc1
InChI:   InChI=1/C25H23N/c1-16(2)17-10-12-19(13-11-17)25-22-9-5-8-21(22)24-20-7-4-3-6-18(20)14-15-23(24)26-25/h3-4,6-7,10-16H,5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.466 g/mol  logS: -8.79841  SlogP: 6.66704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308821  Sterimol/B1: 2.48545  Sterimol/B2: 3.92853  Sterimol/B3: 4.0528
  Sterimol/B4: 7.08438  Sterimol/L: 18.3588 
 
 Surface and Volume Properties
  Accessible surface: 619.431  Positive charged surface: 371.566  Negative charged surface: 226.949  Volume: 353.125
  Hydrophobic surface: 561.443  Hydrophilic surface: 57.988
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.