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PUBCHEM-ZINC04755708

 MMsINC code: MMs03166497
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(ccc1)C#N)Cc1ccccc1
InChI:   InChI=1/C22H19N5O2/c23-13-16-7-4-8-17(11-16)24-22(29)27-10-9-19-18(14-27)21(28)26-20(25-19)12-15-5-2-1-3-6-15/h1-8,11H,9-10,12,14H2,(H,24,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -4.91771  SlogP: 2.82095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743845  Sterimol/B1: 2.4315  Sterimol/B2: 3.49828  Sterimol/B3: 5.11328
  Sterimol/B4: 7.03343  Sterimol/L: 18.4614 
 
 Surface and Volume Properties
  Accessible surface: 658.948  Positive charged surface: 411.688  Negative charged surface: 247.26  Volume: 360.875
  Hydrophobic surface: 466.039  Hydrophilic surface: 192.909
 
 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.