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PUBCHEM-ZINC03688185

MMsINC code: MMs03042553

Type: Ionized
Formula: C24H25N4O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C#N)c1CCCC[NH3+]
InChI:   InChI=1/C24H24N4O/c1-2-29-22-11-9-19(17-7-5-13-27-24(17)22)23-18(6-3-4-12-25)20-14-16(15-26)8-10-21(20)28-23/h5,7-11,13-14,28H,2-4,6,12,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -5.49256  SlogP: 4.21805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185737  Sterimol/B1: 2.74897  Sterimol/B2: 4.84599  Sterimol/B3: 7.06498
  Sterimol/B4: 8.27609  Sterimol/L: 18.8607 
 
 Surface and Volume Properties
  Accessible surface: 708.12  Positive charged surface: 506.565  Negative charged surface: 195.197  Volume: 395.125
  Hydrophobic surface: 482.533  Hydrophilic surface: 225.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03042552
PUBCHEM-ZINC03688185