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IBS-ZINC02398169

 MMsINC code: MMs01850907
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccccc1C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3/c1-14-7-9-15(10-8-14)16-11-19-18(20(27)12-16)13-24-23(25-19)26-22(28)17-5-3-4-6-21(17)29-2/h3-10,13,16H,11-12H2,1-2H3,(H,24,25,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.61132  SlogP: 3.95859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022074  Sterimol/B1: 3.41454  Sterimol/B2: 3.8456  Sterimol/B3: 4.03484
  Sterimol/B4: 7.39818  Sterimol/L: 20.5662 
 
 Surface and Volume Properties
  Accessible surface: 666.901  Positive charged surface: 440.183  Negative charged surface: 226.718  Volume: 368.125
  Hydrophobic surface: 557.068  Hydrophilic surface: 109.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.