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ASINEX-ZINC00792640

 MMsINC code: MMs00165405
Type: Neutral
Formula: C28H27N3O4
SMILES:   O(C)c1cc(ccc1O)C(N(C(=O)c1nc2c(cc1)cccc2)C)C(=O)Nc1c(cccc1C)
C
InChI:   InChI=1/C28H27N3O4/c1-17-8-7-9-18(2)25(17)30-27(33)26(20-13-15-23(32)24(16-20)35-4)31(3)28(34)22-14-12-19-10-5-6-11-21(19)29-22/h5-16,26,32H,1-4H3,(H,30,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -5.94018  SlogP: 5.11334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159548  Sterimol/B1: 2.33004  Sterimol/B2: 5.42826  Sterimol/B3: 7.06477
  Sterimol/B4: 8.59208  Sterimol/L: 17.3909 
 
 Surface and Volume Properties
  Accessible surface: 740.097  Positive charged surface: 450.232  Negative charged surface: 285.05  Volume: 451.625
  Hydrophobic surface: 626.666  Hydrophilic surface: 113.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.