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PUBCHEM-ZINC05488772

 MMsINC code: MMs03284141
Type: Ionized
Formula: C24H23N6O+
SMILES:   O=C1N(c2c(cccc2)C12C1C(=CC[NH+](C1)CC)C(C#N)(C#N)C(=N)C2C#N)
CC=C
InChI:   InChI=1/C24H22N6O/c1-3-10-30-20-8-6-5-7-17(20)24(22(30)31)18(12-25)21(28)23(14-26,15-27)16-9-11-29(4-2)13-19(16)24/h3,5-9,18-19,28H,1,4,10-11,13H2,2H3/p+1/b28-21-/t18-,19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.489 g/mol  logS: -3.73222  SlogP: 1.12472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394577  Sterimol/B1: 2.51946  Sterimol/B2: 4.98498  Sterimol/B3: 6.30356
  Sterimol/B4: 10.6845  Sterimol/L: 12.0879 
 
 Surface and Volume Properties
  Accessible surface: 641.699  Positive charged surface: 359.202  Negative charged surface: 282.496  Volume: 405.625
  Hydrophobic surface: 335.84  Hydrophilic surface: 305.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03284138
PUBCHEM-ZINC05488772