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ASINEX-ZINC05027645

 MMsINC code: MMs00439158
Type: Neutral
Formula: C25H30N6
SMILES:   [nH]1c2c(nc1C1CCNCC1)cc(cc2)Cc1cc2nc([nH]c2cc1)C1CCNCC1
InChI:   InChI=1/C25H30N6/c1-3-20-22(30-24(28-20)18-5-9-26-10-6-18)14-16(1)13-17-2-4-21-23(15-17)31-25(29-21)19-7-11-27-12-8-19/h1-4,14-15,18-19,26-27H,5-13H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.557 g/mol  logS: -4.46212  SlogP: 3.96397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046882  Sterimol/B1: 2.7242  Sterimol/B2: 3.73989  Sterimol/B3: 6.40249
  Sterimol/B4: 7.15196  Sterimol/L: 21.7462 
 
 Surface and Volume Properties
  Accessible surface: 732.255  Positive charged surface: 557.379  Negative charged surface: 174.876  Volume: 414
  Hydrophobic surface: 598.107  Hydrophilic surface: 134.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs00439159
ASINEX-ZINC05027645


MMs00439161
ASINEX-ZINC05027645


MMs00439160
ASINEX-ZINC05027645