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ASINEX-ZINC04832665

 MMsINC code: MMs00375673
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(c2ccccc2CC)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C26H21NO2/c1-2-15-9-3-8-14-20(15)27-25(28)23-21-16-10-4-5-11-17(16)22(24(23)26(27)29)19-13-7-6-12-18(19)21/h3-14,21-24H,2H2,1H3/t21-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -5.85844  SlogP: 4.64557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153756  Sterimol/B1: 2.89598  Sterimol/B2: 4.11761  Sterimol/B3: 5.58725
  Sterimol/B4: 6.7177  Sterimol/L: 15.426 
 
 Surface and Volume Properties
  Accessible surface: 604.563  Positive charged surface: 334.912  Negative charged surface: 269.651  Volume: 367.625
  Hydrophobic surface: 526.65  Hydrophilic surface: 77.913
 
 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.