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NCID-ZINC01579868

 MMsINC code: MMs02237594
Type: Neutral
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.811 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: 0.303456  Sterimol/B1: 2.24726  Sterimol/B2: 3.53769  Sterimol/B3: 6.85628
  Sterimol/B4: 11.1963  Sterimol/L: 14.2005 
 
 Surface and Volume Properties
  Accessible surface: 682.825  Positive charged surface: 489.672  Negative charged surface: 193.153  Volume: 423.5
  Hydrophobic surface: 653.153  Hydrophilic surface: 29.672
 
 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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Ions/Tautomers related molecules


MMs02237595
NCID-ZINC01579868