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ASINEX-ZINC00714600

 MMsINC code: MMs00152329
Type: Neutral
Formula: C26H28N2O3
SMILES:   O=C1C2=C(N=C(C)C(C(OCc3ccccc3)=O)C2c2ccc(N(C)C)cc2)CCC1
InChI:   InChI=1/C26H28N2O3/c1-17-23(26(30)31-16-18-8-5-4-6-9-18)24(19-12-14-20(15-13-19)28(2)3)25-21(27-17)10-7-11-22(25)29/h4-6,8-9,12-15,23-24H,7,10-11,16H2,1-3H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.76351  SlogP: 4.9438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16123  Sterimol/B1: 2.71115  Sterimol/B2: 2.82844  Sterimol/B3: 5.67723
  Sterimol/B4: 9.81246  Sterimol/L: 15.3737 
 
 Surface and Volume Properties
  Accessible surface: 663.974  Positive charged surface: 468.744  Negative charged surface: 195.229  Volume: 412
  Hydrophobic surface: 614.056  Hydrophilic surface: 49.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00152331
ASINEX-ZINC00714600


MMs00152332
ASINEX-ZINC00714600


MMs00152330
ASINEX-ZINC00714600