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PUBCHEM-ZINC06694780

 MMsINC code: MMs03842939
Type: Neutral
Formula: C22H21N5O3
SMILES:   OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C22H21N5O3/c28-11-20(26-21(29)13-5-6-17-18(9-13)24-12-23-17)22(30)27-8-7-15-14-3-1-2-4-16(14)25-19(15)10-27/h1-6,9,12,20,25,28H,7-8,10-11H2,(H,23,24)(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.20934  SlogP: 1.98617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851993  Sterimol/B1: 2.10547  Sterimol/B2: 2.87809  Sterimol/B3: 5.25316
  Sterimol/B4: 8.12193  Sterimol/L: 20.4642 
 
 Surface and Volume Properties
  Accessible surface: 670.189  Positive charged surface: 439.021  Negative charged surface: 225.721  Volume: 370.875
  Hydrophobic surface: 472.878  Hydrophilic surface: 197.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.