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IFLAB-ZINC04315351

 MMsINC code: MMs02039488
Type: Ionized
Formula: C20H22FN4O+
SMILES:   Fc1ccccc1NC(=O)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H21FN4O/c21-15-7-1-2-8-16(15)22-19(26)13-25-11-5-6-14(12-25)20-23-17-9-3-4-10-18(17)24-20/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)(H,23,24)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.421 g/mol  logS: -4.26328  SlogP: 2.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460011  Sterimol/B1: 2.71471  Sterimol/B2: 3.38677  Sterimol/B3: 4.70136
  Sterimol/B4: 5.79682  Sterimol/L: 20.6691 
 
 Surface and Volume Properties
  Accessible surface: 628.48  Positive charged surface: 405.856  Negative charged surface: 222.624  Volume: 341.5
  Hydrophobic surface: 541.171  Hydrophilic surface: 87.309
 
 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:


MMs02039487
IFLAB-ZINC04315351