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ASINEX-ZINC01176779

 MMsINC code: MMs00230063
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CC(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C
InChI:   InChI=1/C26H28N2O3/c1-18-15-22(27-20-9-5-4-6-10-20)21-11-7-8-12-23(21)28(18)26(29)17-19-13-14-24(30-2)25(16-19)31-3/h4-14,16,18,22,27H,15,17H2,1-3H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.65329  SlogP: 5.32037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823988  Sterimol/B1: 2.33992  Sterimol/B2: 3.38377  Sterimol/B3: 5.46179
  Sterimol/B4: 7.4721  Sterimol/L: 20.829 
 
 Surface and Volume Properties
  Accessible surface: 702.55  Positive charged surface: 480.798  Negative charged surface: 221.752  Volume: 410.75
  Hydrophobic surface: 639.248  Hydrophilic surface: 63.302
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.