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ASINEX-ZINC00716873

 MMsINC code: MMs00152837
Type: Neutral
Formula: C26H20N2O3
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C26H20N2O3/c1-14(29)27-15-10-12-16(13-11-15)28-25(30)23-21-17-6-2-3-7-18(17)22(24(23)26(28)31)20-9-5-4-8-19(20)21/h2-13,21-24H,1H3,(H,27,29)/t21-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -5.3922  SlogP: 4.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097163  Sterimol/B1: 4.04047  Sterimol/B2: 4.51836  Sterimol/B3: 5.16781
  Sterimol/B4: 5.75712  Sterimol/L: 18.1988 
 
 Surface and Volume Properties
  Accessible surface: 649.917  Positive charged surface: 363.805  Negative charged surface: 286.112  Volume: 377
  Hydrophobic surface: 537.702  Hydrophilic surface: 112.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.