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ENAMINE-ZINC06881717

 MMsINC code: MMs01710136
Type: Neutral
Formula: C23H26FN4O3+
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CC[NH+](CC2)CCO)cc1
InChI:   InChI=1/C23H25FN4O3/c1-31-20-4-2-3-17(15-20)22-21(16-28(25-22)19-7-5-18(24)6-8-19)23(30)27-11-9-26(10-12-27)13-14-29/h2-8,15-16,29H,9-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.484 g/mol  logS: -4.13927  SlogP: 1.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458552  Sterimol/B1: 2.65757  Sterimol/B2: 3.32558  Sterimol/B3: 3.51974
  Sterimol/B4: 12.2428  Sterimol/L: 18.7127 
 
 Surface and Volume Properties
  Accessible surface: 716.737  Positive charged surface: 485.071  Negative charged surface: 231.666  Volume: 406.5
  Hydrophobic surface: 595.128  Hydrophilic surface: 121.609
 
 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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Ions/Tautomers related molecules


MMs01710137
ENAMINE-ZINC06881717