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ASINEX-ZINC04354330

 MMsINC code: MMs00326803
Type: Neutral
Formula: C22H36N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C)C1CCCC1
InChI:   InChI=1/C22H34N6/c1-17-9-11-18(12-10-17)20(21-23-24-25-28(21)22(2,3)4)27-15-13-26(14-16-27)19-7-5-6-8-19/h9-12,19-20H,5-8,13-16H2,1-4H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.572 g/mol  logS: -3.11006  SlogP: 0.95892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102463  Sterimol/B1: 2.32259  Sterimol/B2: 3.68188  Sterimol/B3: 4.67617
  Sterimol/B4: 10.8679  Sterimol/L: 15.3484 
 
 Surface and Volume Properties
  Accessible surface: 670.648  Positive charged surface: 476.561  Negative charged surface: 161.363  Volume: 413.875
  Hydrophobic surface: 579.472  Hydrophilic surface: 91.176
 
 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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Ions/Tautomers related molecules


MMs00326805
ASINEX-ZINC04354330


MMs00326804
ASINEX-ZINC04354330