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ASINEX-ZINC01348061

 MMsINC code: MMs00242320
Type: Ionized
Formula: C22H26FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C(=O)N)c1ccc(cc1)C
InChI:   InChI=1/C22H25FN6O/c1-15-2-6-17(7-3-15)20(28-12-10-18(11-13-28)21(24)30)22-25-26-27-29(22)14-16-4-8-19(23)9-5-16/h2-9,18,20H,10-14H2,1H3,(H2,24,30)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -3.80047  SlogP: 1.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263742  Sterimol/B1: 2.41827  Sterimol/B2: 4.05669  Sterimol/B3: 6.46481
  Sterimol/B4: 11.3513  Sterimol/L: 14.6571 
 
 Surface and Volume Properties
  Accessible surface: 657.109  Positive charged surface: 392.736  Negative charged surface: 230.253  Volume: 398.125
  Hydrophobic surface: 509.226  Hydrophilic surface: 147.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00242319
ASINEX-ZINC01348061