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ASINEX-ZINC04986081

 MMsINC code: MMs00422983
Type: Ionized
Formula: C18H27FN5O+
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCC[NH+](CC)CC)C
InChI:   InChI=1/C18H26FN5O/c1-4-23(5-2)12-8-11-20-18(25)17-13-24(22-21-17)14(3)15-9-6-7-10-16(15)19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,20,25)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -2.65402  SlogP: 1.1666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570511  Sterimol/B1: 2.92483  Sterimol/B2: 3.05712  Sterimol/B3: 4.52605
  Sterimol/B4: 7.42782  Sterimol/L: 17.7544 
 
 Surface and Volume Properties
  Accessible surface: 663.579  Positive charged surface: 439.387  Negative charged surface: 224.192  Volume: 353
  Hydrophobic surface: 488.775  Hydrophilic surface: 174.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00422982
ASINEX-ZINC04986081