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ASINEX-ZINC04231300

 MMsINC code: MMs00320873
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCOc2c1cc1C=C(CN(CCN(C)C)C(=O)Nc3ccccc3)C(=O)Nc1c2
InChI:   InChI=1/C23H26N4O4/c1-26(2)8-9-27(23(29)24-18-6-4-3-5-7-18)15-17-12-16-13-20-21(31-11-10-30-20)14-19(16)25-22(17)28/h3-7,12-14H,8-11,15H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.10393  SlogP: 2.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711711  Sterimol/B1: 2.07586  Sterimol/B2: 3.23419  Sterimol/B3: 4.7388
  Sterimol/B4: 11.9297  Sterimol/L: 17.896 
 
 Surface and Volume Properties
  Accessible surface: 705.278  Positive charged surface: 524.707  Negative charged surface: 180.571  Volume: 402.75
  Hydrophobic surface: 603.543  Hydrophilic surface: 101.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00320874
ASINEX-ZINC04231300