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ENAMINE-ZINC02625989

 MMsINC code: MMs01258763
Type: Neutral
Formula: C21H24FN4O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC=2NC(=O)c3cc(OC)c(OC)cc3N=2)cc1
InChI:   InChI=1/C21H23FN4O3/c1-28-18-11-16-17(12-19(18)29-2)23-20(24-21(16)27)13-25-7-9-26(10-8-25)15-5-3-14(22)4-6-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -4.33128  SlogP: 1.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619216  Sterimol/B1: 3.21135  Sterimol/B2: 4.00281  Sterimol/B3: 5.14054
  Sterimol/B4: 6.50996  Sterimol/L: 18.7779 
 
 Surface and Volume Properties
  Accessible surface: 678.246  Positive charged surface: 501.536  Negative charged surface: 176.71  Volume: 377.25
  Hydrophobic surface: 560.435  Hydrophilic surface: 117.811
 
 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


MMs01258764
ENAMINE-ZINC02625989