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PUBCHEM-ZINC06869532

 MMsINC code: MMs03883605
Type: Ionized
Formula: C25H30N5+
SMILES:   [NH+](CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)(CC)CC
InChI:   InChI=1/C25H29N5/c1-4-29(5-2)16-15-26-24-23-22(20-9-7-6-8-10-20)17-30(25(23)28-18-27-24)21-13-11-19(3)12-14-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.55 g/mol  logS: -7.06851  SlogP: 3.73252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489533  Sterimol/B1: 1.969  Sterimol/B2: 5.22026  Sterimol/B3: 6.05522
  Sterimol/B4: 7.39328  Sterimol/L: 19.7974 
 
 Surface and Volume Properties
  Accessible surface: 747.438  Positive charged surface: 512.117  Negative charged surface: 230.214  Volume: 424.25
  Hydrophobic surface: 622.244  Hydrophilic surface: 125.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03883604
PUBCHEM-ZINC06869532