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ASINEX-ZINC04907050

 MMsINC code: MMs00401967
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCCC)ccc2NC(=O)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-2-3-9-16-27-20-14-15-21(28-26(31)17-10-5-4-6-11-17)23-22(20)24(29)18-12-7-8-13-19(18)25(23)30/h4-8,10-15,27H,2-3,9,16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -7.21087  SlogP: 5.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113943  Sterimol/B1: 2.48231  Sterimol/B2: 2.82916  Sterimol/B3: 3.95662
  Sterimol/B4: 10.6493  Sterimol/L: 20.8879 
 
 Surface and Volume Properties
  Accessible surface: 710.735  Positive charged surface: 443.351  Negative charged surface: 267.384  Volume: 402.625
  Hydrophobic surface: 600.937  Hydrophilic surface: 109.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.