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ASINEX-ZINC00921339

 MMsINC code: MMs00221279
Type: Neutral
Formula: C28H27N5O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1cc2c(nc1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H27N5O3/c34-23-12-10-19(11-13-23)26(27(35)32-21-7-2-1-3-8-21)33(28(36)25-18-29-14-15-30-25)22-16-20-6-4-5-9-24(20)31-17-22/h4-6,9-18,21,26,34H,1-3,7-8H2,(H,32,35)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.556 g/mol  logS: -4.52372  SlogP: 4.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226211  Sterimol/B1: 2.45444  Sterimol/B2: 5.60207  Sterimol/B3: 7.47879
  Sterimol/B4: 8.40866  Sterimol/L: 17.2022 
 
 Surface and Volume Properties
  Accessible surface: 730.484  Positive charged surface: 508.722  Negative charged surface: 219.71  Volume: 455
  Hydrophobic surface: 600.375  Hydrophilic surface: 130.109
 
 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.