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ASINEX-ZINC00906609

 MMsINC code: MMs00215211
Type: Neutral
Formula: C26H30N2O4
SMILES:   O1c2c(cccc2)C(=Cc2c1cccc2)C(=O)N(C(CC)C(=O)NC1CCCC1)CCO
InChI:   InChI=1/C26H30N2O4/c1-2-22(25(30)27-19-10-4-5-11-19)28(15-16-29)26(31)21-17-18-9-3-7-13-23(18)32-24-14-8-6-12-20(21)24/h3,6-9,12-14,17,19,22,29H,2,4-5,10-11,15-16H2,1H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.536 g/mol  logS: -5.30047  SlogP: 3.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842164  Sterimol/B1: 2.38024  Sterimol/B2: 3.86031  Sterimol/B3: 4.538
  Sterimol/B4: 9.35608  Sterimol/L: 17.9744 
 
 Surface and Volume Properties
  Accessible surface: 700.364  Positive charged surface: 463.142  Negative charged surface: 237.222  Volume: 427.625
  Hydrophobic surface: 606.277  Hydrophilic surface: 94.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.