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ASINEX-ZINC04873634

 MMsINC code: MMs00391301
Type: Ionized
Formula: C18H28FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)C)CC(C)C
InChI:   InChI=1/C18H27FN6/c1-14(2)12-17(24-10-8-23(3)9-11-24)18-20-21-22-25(18)13-15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -2.57738  SlogP: 1.1399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181717  Sterimol/B1: 3.19828  Sterimol/B2: 3.67883  Sterimol/B3: 6.68551
  Sterimol/B4: 7.03886  Sterimol/L: 15.333 
 
 Surface and Volume Properties
  Accessible surface: 577.109  Positive charged surface: 402.053  Negative charged surface: 146.043  Volume: 353.375
  Hydrophobic surface: 495.763  Hydrophilic surface: 81.346
 
 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:


MMs00391299
ASINEX-ZINC04873634