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ASINEX-ZINC04385505

 MMsINC code: MMs00330204
Type: Ionized
Formula: C21H27FN5O3+
SMILES:   Fc1ccccc1Cn1c2c(nc1C[NH+]1CC(OC(C1)C)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H26FN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-7-5-6-8-16(15)22/h5-8,13-14H,9-12H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -3.37599  SlogP: 1.4372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154437  Sterimol/B1: 2.41096  Sterimol/B2: 6.32827  Sterimol/B3: 6.40889
  Sterimol/B4: 7.03922  Sterimol/L: 14.4679 
 
 Surface and Volume Properties
  Accessible surface: 664.637  Positive charged surface: 483.028  Negative charged surface: 181.609  Volume: 391.625
  Hydrophobic surface: 520.136  Hydrophilic surface: 144.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00330203
ASINEX-ZINC04385505