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ASINEX-ZINC04190437

 MMsINC code: MMs00316709
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(NC(=O)C)cc1C
InChI:   InChI=1/C24H24N2O3/c1-16-13-18(25-17(2)27)11-12-24(16)29-15-19(28)14-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-13,19,28H,14-15H2,1-2H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.42757  SlogP: 4.76762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686734  Sterimol/B1: 2.20357  Sterimol/B2: 5.37519  Sterimol/B3: 6.50291
  Sterimol/B4: 6.73937  Sterimol/L: 19.6219 
 
 Surface and Volume Properties
  Accessible surface: 684.653  Positive charged surface: 401.672  Negative charged surface: 272.177  Volume: 384.875
  Hydrophobic surface: 604.792  Hydrophilic surface: 79.861
 
 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.