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IFLAB-ZINC04033958

 MMsINC code: MMs02008999
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(CC)c1cc2NC(=O)C(=Cc2cc1)C1N(N=C(C1)c1ccccc1)C(=O)C
InChI:   InChI=1/C22H21N3O3/c1-3-28-17-10-9-16-11-18(22(27)23-19(16)12-17)21-13-20(24-25(21)14(2)26)15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3,(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.01301  SlogP: 3.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652321  Sterimol/B1: 2.71291  Sterimol/B2: 4.28897  Sterimol/B3: 4.99044
  Sterimol/B4: 7.16237  Sterimol/L: 19.9183 
 
 Surface and Volume Properties
  Accessible surface: 649.927  Positive charged surface: 405.228  Negative charged surface: 244.699  Volume: 360.125
  Hydrophobic surface: 536.175  Hydrophilic surface: 113.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.