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IBS-ZINC01473028

 MMsINC code: MMs01770343
Type: Neutral
Formula: C25H29N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C25H28N6/c1-20-7-9-22(10-8-20)18-31-25-23(17-28-31)24(26-19-27-25)30-15-13-29(14-16-30)12-11-21-5-3-2-4-6-21/h2-10,17,19H,11-16,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.549 g/mol  logS: -5.56117  SlogP: 2.39699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075377  Sterimol/B1: 2.33427  Sterimol/B2: 2.55368  Sterimol/B3: 5.89404
  Sterimol/B4: 8.78384  Sterimol/L: 19.9443 
 
 Surface and Volume Properties
  Accessible surface: 745.489  Positive charged surface: 537.001  Negative charged surface: 203.081  Volume: 429.125
  Hydrophobic surface: 638.08  Hydrophilic surface: 107.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01770344
IBS-ZINC01473028