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ASINEX-ZINC04910328

 MMsINC code: MMs00403464
Type: Ionized
Formula: C19H22FN6O2+
SMILES:   Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1nnnn1Cc1occc1
InChI:   InChI=1/C19H21FN6O2/c20-15-4-1-3-14(11-15)19(27)21-16-6-8-25(9-7-16)13-18-22-23-24-26(18)12-17-5-2-10-28-17/h1-5,10-11,16H,6-9,12-13H2,(H,21,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -3.21565  SlogP: 0.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603662  Sterimol/B1: 3.81279  Sterimol/B2: 4.03084  Sterimol/B3: 4.5271
  Sterimol/B4: 5.59427  Sterimol/L: 19.2209 
 
 Surface and Volume Properties
  Accessible surface: 647.528  Positive charged surface: 366.347  Negative charged surface: 246.744  Volume: 359.5
  Hydrophobic surface: 544.364  Hydrophilic surface: 103.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00403463
ASINEX-ZINC04910328