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ASINEX-ZINC04850126

 MMsINC code: MMs00381166
Type: Neutral
Formula: C23H38N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C)C1CCCCC1
InChI:   InChI=1/C23H36N6/c1-18-10-12-19(13-11-18)21(22-24-25-26-29(22)23(2,3)4)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.599 g/mol  logS: -3.62528  SlogP: 1.34902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919307  Sterimol/B1: 2.29659  Sterimol/B2: 3.61786  Sterimol/B3: 4.89262
  Sterimol/B4: 10.8544  Sterimol/L: 16.7157 
 
 Surface and Volume Properties
  Accessible surface: 694.608  Positive charged surface: 503.772  Negative charged surface: 158.113  Volume: 429.875
  Hydrophobic surface: 604.085  Hydrophilic surface: 90.523
 
 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


MMs00381168
ASINEX-ZINC04850126


MMs00381167
ASINEX-ZINC04850126