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ASINEX-ZINC04873690

MMsINC code: MMs00391326

Type: Ionized
Formula: C24H30FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C1CCCC1)c1ccccc1
InChI:   InChI=1/C24H29FN6/c25-21-12-10-19(11-13-21)18-31-24(26-27-28-31)23(20-6-2-1-3-7-20)30-16-14-29(15-17-30)22-8-4-5-9-22/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -3.74178  SlogP: 2.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164964  Sterimol/B1: 2.40168  Sterimol/B2: 3.93334  Sterimol/B3: 6.44885
  Sterimol/B4: 10.953  Sterimol/L: 15.01 
 
 Surface and Volume Properties
  Accessible surface: 686.096  Positive charged surface: 440.956  Negative charged surface: 212.16  Volume: 424.375
  Hydrophobic surface: 628.309  Hydrophilic surface: 57.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00391324
ASINEX-ZINC04873690