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ASINEX-ZINC01359663

 MMsINC code: MMs00245748
Type: Neutral
Formula: C21H22N2O3
SMILES:   Oc1nc2c(cc1CN(C(=O)c1ccccc1)CCO)c(cc(c2)C)C
InChI:   InChI=1/C21H22N2O3/c1-14-10-15(2)18-12-17(20(25)22-19(18)11-14)13-23(8-9-24)21(26)16-6-4-3-5-7-16/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.47607  SlogP: 3.45834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189481  Sterimol/B1: 4.38796  Sterimol/B2: 5.40327  Sterimol/B3: 5.97975
  Sterimol/B4: 6.22115  Sterimol/L: 14.5853 
 
 Surface and Volume Properties
  Accessible surface: 594.788  Positive charged surface: 372.404  Negative charged surface: 218.35  Volume: 344.125
  Hydrophobic surface: 454.388  Hydrophilic surface: 140.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.