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ASINEX-ZINC04860168

 MMsINC code: MMs00387177
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CC)c1cc2C=C(CN(CCCO)C(=O)Nc3ccc(cc3)C)C(=O)Nc2cc1
InChI:   InChI=1/C23H27N3O4/c1-3-30-20-9-10-21-17(14-20)13-18(22(28)25-21)15-26(11-4-12-27)23(29)24-19-7-5-16(2)6-8-19/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.80718  SlogP: 3.64572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622773  Sterimol/B1: 3.82918  Sterimol/B2: 3.99203  Sterimol/B3: 5.00456
  Sterimol/B4: 9.10845  Sterimol/L: 17.4801 
 
 Surface and Volume Properties
  Accessible surface: 723.393  Positive charged surface: 485.226  Negative charged surface: 238.167  Volume: 400.25
  Hydrophobic surface: 558.763  Hydrophilic surface: 164.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.