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IFLAB-ZINC04278794

 MMsINC code: MMs02035078
Type: Neutral
Formula: C26H27N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C26H26N4/c1-20-11-13-22(14-12-20)25-23-9-5-6-10-24(23)26(28-27-25)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=147.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -6.89545  SlogP: 3.77672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046346  Sterimol/B1: 2.66706  Sterimol/B2: 3.77037  Sterimol/B3: 4.02421
  Sterimol/B4: 7.56498  Sterimol/L: 21.2187 
 
 Surface and Volume Properties
  Accessible surface: 712.356  Positive charged surface: 449.339  Negative charged surface: 252.958  Volume: 411.75
  Hydrophobic surface: 643.874  Hydrophilic surface: 68.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02035079
IFLAB-ZINC04278794