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ASINEX-ZINC04850295

 MMsINC code: MMs00381540
Type: Neutral
Formula: C20H33N6+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)C(CCC)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H32N6/c1-5-10-18(19-21-22-23-26(19)20(3,4)6-2)25-15-13-24(14-16-25)17-11-8-7-9-12-17/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.526 g/mol  logS: -3.00654  SlogP: 2.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113125  Sterimol/B1: 2.31738  Sterimol/B2: 3.89794  Sterimol/B3: 5.10766
  Sterimol/B4: 9.8662  Sterimol/L: 17.227 
 
 Surface and Volume Properties
  Accessible surface: 645.795  Positive charged surface: 428.301  Negative charged surface: 184.732  Volume: 386.375
  Hydrophobic surface: 536.192  Hydrophilic surface: 109.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00381541
ASINEX-ZINC04850295