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ASINEX-ZINC04388872

 MMsINC code: MMs00332422
Type: Tautomer
Formula: C24H31FN6+2
SMILES:   Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H29FN6/c25-21-12-10-20(11-13-21)23(24-26-27-28-31(24)22-8-4-5-9-22)30-16-14-29(15-17-30)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2/p+2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -3.71739  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827376  Sterimol/B1: 3.10168  Sterimol/B2: 5.30081  Sterimol/B3: 5.6437
  Sterimol/B4: 6.13892  Sterimol/L: 18.8231 
 
 Surface and Volume Properties
  Accessible surface: 705.368  Positive charged surface: 462.98  Negative charged surface: 209.259  Volume: 426.625
  Hydrophobic surface: 649.405  Hydrophilic surface: 55.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00332421
ASINEX-ZINC04388872