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ASINEX-ZINC01154484

 MMsINC code: MMs00229560
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccccc1NC(=O)Cn1c2c(nc1C(O)c1ccccc1)cccc2
InChI:   InChI=1/C23H21N3O3/c1-29-20-14-8-6-12-18(20)24-21(27)15-26-19-13-7-5-11-17(19)25-23(26)22(28)16-9-3-2-4-10-16/h2-14,22,28H,15H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.11614  SlogP: 4.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187977  Sterimol/B1: 2.56766  Sterimol/B2: 5.68625  Sterimol/B3: 6.8264
  Sterimol/B4: 6.89746  Sterimol/L: 15.1697 
 
 Surface and Volume Properties
  Accessible surface: 639.821  Positive charged surface: 393.66  Negative charged surface: 246.16  Volume: 374.875
  Hydrophobic surface: 555.809  Hydrophilic surface: 84.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.