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PUBCHEM-ZINC05695583

 MMsINC code: MMs03351438
Type: Neutral
Formula: C22H20N5O3+
SMILES:   O(C)c1cccc(\C=N\NC(=O)C[n+]2c3c([nH]c2-c2ncccc2)cccc3)c1O
InChI:   InChI=1/C22H19N5O3/c1-30-19-11-6-7-15(21(19)29)13-24-26-20(28)14-27-18-10-3-2-8-16(18)25-22(27)17-9-4-5-12-23-17/h2-13H,14H2,1H3,(H2,23,24,25,26,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.434 g/mol  logS: -4.93866  SlogP: 2.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129385  Sterimol/B1: 2.52505  Sterimol/B2: 5.4848  Sterimol/B3: 6.98258
  Sterimol/B4: 8.05036  Sterimol/L: 16.5059 
 
 Surface and Volume Properties
  Accessible surface: 695.569  Positive charged surface: 476.589  Negative charged surface: 218.98  Volume: 378.25
  Hydrophobic surface: 539.575  Hydrophilic surface: 155.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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.