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IFLAB-ZINC04315366

 MMsINC code: MMs02039510
Type: Ionized
Formula: C21H24FN4O+
SMILES:   Fc1ccc(cc1)CNC(=O)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H23FN4O/c22-17-9-7-15(8-10-17)12-23-20(27)14-26-11-3-4-16(13-26)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,16H,3-4,11-14H2,(H,23,27)(H,24,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.448 g/mol  logS: -4.20732  SlogP: 2.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382837  Sterimol/B1: 3.16377  Sterimol/B2: 3.2645  Sterimol/B3: 3.66806
  Sterimol/B4: 7.09263  Sterimol/L: 21.0701 
 
 Surface and Volume Properties
  Accessible surface: 668.367  Positive charged surface: 438.55  Negative charged surface: 229.816  Volume: 359.75
  Hydrophobic surface: 566.917  Hydrophilic surface: 101.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02039509
IFLAB-ZINC04315366