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ASINEX-ZINC00921309

 MMsINC code: MMs00221259
Type: Neutral
Formula: C27H30N4O4
SMILES:   O(CC)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(O)cc2)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C27H30N4O4/c1-2-35-23-14-10-21(11-15-23)31(27(34)24-18-28-16-17-29-24)25(19-8-12-22(32)13-9-19)26(33)30-20-6-4-3-5-7-20/h8-18,20,25,32H,2-7H2,1H3,(H,30,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -4.31277  SlogP: 4.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134925  Sterimol/B1: 3.65396  Sterimol/B2: 5.27584  Sterimol/B3: 6.22193
  Sterimol/B4: 7.71877  Sterimol/L: 18.497 
 
 Surface and Volume Properties
  Accessible surface: 741.412  Positive charged surface: 547.929  Negative charged surface: 193.483  Volume: 455.75
  Hydrophobic surface: 598.111  Hydrophilic surface: 143.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.