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ASINEX-ZINC04860145

 MMsINC code: MMs00387156
Type: Neutral
Formula: C25H34N5+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C25H33N5/c1-20(2)24(25-26-27-28-30(25)18-15-21-9-5-3-6-10-21)29-16-13-23(14-17-29)19-22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.582 g/mol  logS: -4.24  SlogP: 3.51234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104274  Sterimol/B1: 2.66422  Sterimol/B2: 3.44161  Sterimol/B3: 6.46916
  Sterimol/B4: 7.14064  Sterimol/L: 19.3158 
 
 Surface and Volume Properties
  Accessible surface: 716.894  Positive charged surface: 444.981  Negative charged surface: 239.245  Volume: 433.375
  Hydrophobic surface: 650.963  Hydrophilic surface: 65.931
 
 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


MMs00387157
ASINEX-ZINC04860145