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NCID-ZINC05461644

 MMsINC code: MMs02463991
Type: Tautomer
Formula: C25H34FN4+3
SMILES:   Fc1ccc(N2C([NH+]3CCCCC3)C([NH+]=C2c2ccccc2)[NH+]2CCCCC2)cc1
InChI:   InChI=1/C25H31FN4/c26-21-12-14-22(15-13-21)30-23(20-10-4-1-5-11-20)27-24(28-16-6-2-7-17-28)25(30)29-18-8-3-9-19-29/h1,4-5,10-15,24-25H,2-3,6-9,16-19H2/p+3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.573 g/mol  logS: -4.77984  SlogP: -0.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359197  Sterimol/B1: 2.5393  Sterimol/B2: 3.44878  Sterimol/B3: 7.50385
  Sterimol/B4: 11.1645  Sterimol/L: 13.5907 
 
 Surface and Volume Properties
  Accessible surface: 670.754  Positive charged surface: 489.262  Negative charged surface: 181.492  Volume: 426.25
  Hydrophobic surface: 632.524  Hydrophilic surface: 38.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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:


MMs02463990
NCID-ZINC05461644