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PUBCHEM-ZINC05804313

MMsINC code: MMs03392413

Type: Neutral
Formula: C22H22N5O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C22H21N5O2/c1-15-8-6-7-11-17(15)25-12-13-26-18-19(23-21(25)26)24(2)22(29)27(20(18)28)14-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.451 g/mol  logS: -5.09416  SlogP: 3.50732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115896  Sterimol/B1: 2.26067  Sterimol/B2: 3.49193  Sterimol/B3: 6.08162
  Sterimol/B4: 6.62684  Sterimol/L: 17.3253 
 
 Surface and Volume Properties
  Accessible surface: 646.306  Positive charged surface: 445.9  Negative charged surface: 200.407  Volume: 372.125
  Hydrophobic surface: 548.749  Hydrophilic surface: 97.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.