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ASINEX-ZINC04856406

 MMsINC code: MMs00385149
Type: Neutral
Formula: C25H29N7+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccncc1)C(c1ccccc1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C25H27N7/c1-3-7-21(8-4-1)20-32-25(27-28-29-32)24(23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-22-11-13-26-14-12-22/h1-14,24H,15-20H2/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.556 g/mol  logS: -2.97625  SlogP: 0.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19821  Sterimol/B1: 2.71046  Sterimol/B2: 3.06009  Sterimol/B3: 7.58843
  Sterimol/B4: 10.1321  Sterimol/L: 16.0595 
 
 Surface and Volume Properties
  Accessible surface: 695.948  Positive charged surface: 466.212  Negative charged surface: 196.98  Volume: 438.25
  Hydrophobic surface: 609.135  Hydrophilic surface: 86.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00385150
ASINEX-ZINC04856406


MMs00385151
ASINEX-ZINC04856406