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ASINEX-ZINC01093944

 MMsINC code: MMs00228836
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(cc1)CC
InChI:   InChI=1/C26H21NO2/c1-2-15-11-13-16(14-12-15)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-14,21-24H,2H2,1H3/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.17189  SlogP: 4.64557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107873  Sterimol/B1: 3.29263  Sterimol/B2: 4.5592  Sterimol/B3: 5.17518
  Sterimol/B4: 5.45268  Sterimol/L: 17.8763 
 
 Surface and Volume Properties
  Accessible surface: 613.846  Positive charged surface: 360.792  Negative charged surface: 253.054  Volume: 368.5
  Hydrophobic surface: 531.096  Hydrophilic surface: 82.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.