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ASINEX-ZINC04230670

 MMsINC code: MMs00319948
Type: Neutral
Formula: C20H31FN6+2
SMILES:   Fc1ccc(cc1)C([NH+]1CC2[NH+](CCC2)CC1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H29FN6/c1-4-20(2,3)27-19(22-23-24-27)18(15-7-9-16(21)10-8-15)26-13-12-25-11-5-6-17(25)14-26/h7-10,17-18H,4-6,11-14H2,1-3H3/p+2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -2.72935  SlogP: 0.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130029  Sterimol/B1: 2.26706  Sterimol/B2: 3.86471  Sterimol/B3: 4.87761
  Sterimol/B4: 9.87252  Sterimol/L: 15.113 
 
 Surface and Volume Properties
  Accessible surface: 623.354  Positive charged surface: 424.964  Negative charged surface: 166.357  Volume: 381.375
  Hydrophobic surface: 521.867  Hydrophilic surface: 101.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00319950
ASINEX-ZINC04230670


MMs00319949
ASINEX-ZINC04230670