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ASINEX-ZINC00629602

 MMsINC code: MMs00143252
Type: Neutral
Formula: C23H22N2O3
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H22N2O3/c1-16(26)24-17-10-12-19(13-11-17)28-15-18(27)14-25-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25/h2-13,18,27H,14-15H2,1H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.2671  SlogP: 4.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033774  Sterimol/B1: 3.7084  Sterimol/B2: 3.94675  Sterimol/B3: 5.64926
  Sterimol/B4: 6.27595  Sterimol/L: 19.9988 
 
 Surface and Volume Properties
  Accessible surface: 660.975  Positive charged surface: 378.432  Negative charged surface: 271.675  Volume: 367
  Hydrophobic surface: 572.216  Hydrophilic surface: 88.759
 
 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.