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CHEMDIV-ZINC06780702

MMsINC code: MMs01021350

Type: Ionized
Formula: C22H28FN6O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)CN1N=C(n2c(ccc2)C1=O)C
InChI:   InChI=1/C22H27FN6O2/c1-17-25-29(22(31)20-8-4-11-28(17)20)16-21(30)24-9-5-10-26-12-14-27(15-13-26)19-7-3-2-6-18(19)23/h2-4,6-8,11H,5,9-10,12-16H2,1H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.504 g/mol  logS: -3.07878  SlogP: 0.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281614  Sterimol/B1: 2.60538  Sterimol/B2: 3.59833  Sterimol/B3: 3.71623
  Sterimol/B4: 6.64723  Sterimol/L: 22.5884 
 
 Surface and Volume Properties
  Accessible surface: 728.988  Positive charged surface: 493.87  Negative charged surface: 235.118  Volume: 410.375
  Hydrophobic surface: 575.698  Hydrophilic surface: 153.29
 
 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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MMs01021349
CHEMDIV-ZINC06780702