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ASINEX-ZINC04102762

 MMsINC code: MMs00303509
Type: Neutral
Formula: C20H31N7+2
SMILES:   [nH+]1c2c([nH]c1C1CC[NH+](CC1)Cc1nnnn1C(CC)(C)C)cc(cc2)C
InChI:   InChI=1/C20H29N7/c1-5-20(3,4)27-18(23-24-25-27)13-26-10-8-15(9-11-26)19-21-16-7-6-14(2)12-17(16)22-19/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.517 g/mol  logS: -3.04911  SlogP: 1.96242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526007  Sterimol/B1: 2.24536  Sterimol/B2: 3.60513  Sterimol/B3: 4.96441
  Sterimol/B4: 7.02567  Sterimol/L: 19.3318 
 
 Surface and Volume Properties
  Accessible surface: 667.702  Positive charged surface: 460.161  Negative charged surface: 174.049  Volume: 385
  Hydrophobic surface: 514.638  Hydrophilic surface: 153.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs00303510
ASINEX-ZINC04102762


MMs00303511
ASINEX-ZINC04102762