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ASINEX-ZINC04543548

 MMsINC code: MMs00351266
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1C2=C(CC(C1)(C)C)c1c3c(nccc3)ccc1NC2c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-26(2)13-18-22-17-5-4-12-27-19(17)10-11-20(22)28-24(23(18)21(29)14-26)15-6-8-16(9-7-15)25(30)31-3/h4-12,24,28H,13-14H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.3566  SlogP: 5.4264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209043  Sterimol/B1: 3.54124  Sterimol/B2: 4.30064  Sterimol/B3: 4.91921
  Sterimol/B4: 8.96441  Sterimol/L: 15.8201 
 
 Surface and Volume Properties
  Accessible surface: 658.483  Positive charged surface: 440.917  Negative charged surface: 214.501  Volume: 396.5
  Hydrophobic surface: 513.739  Hydrophilic surface: 144.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.