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ASINEX-ZINC04872990

 MMsINC code: MMs00391053
Type: Neutral
Formula: C23H32N6+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C(CCC)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H30N6/c1-2-9-22(23-24-25-26-29(23)19-21-12-7-4-8-13-21)28-16-14-27(15-17-28)18-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.551 g/mol  logS: -3.51069  SlogP: 1.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14719  Sterimol/B1: 2.01539  Sterimol/B2: 3.54408  Sterimol/B3: 6.26917
  Sterimol/B4: 10.6311  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 684.84  Positive charged surface: 446.475  Negative charged surface: 205.35  Volume: 415.875
  Hydrophobic surface: 597.67  Hydrophilic surface: 87.17
 
 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


MMs00391054
ASINEX-ZINC04872990


MMs00391055
ASINEX-ZINC04872990