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CHEMBRIDGE-ZINC01088305

 MMsINC code: MMs00659912
Type: Neutral
Formula: C23H25N4+
SMILES:   [NH+]1(CCN(\N=C\c2n(ccc2)C)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H24N4/c1-25-12-6-7-18(25)17-24-27-15-13-26(14-16-27)23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-12,17,23H,13-16H2,1H3/p+1/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -4.0878  SlogP: 2.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968405  Sterimol/B1: 2.71459  Sterimol/B2: 4.06054  Sterimol/B3: 5.7317
  Sterimol/B4: 7.52783  Sterimol/L: 17.1131 
 
 Surface and Volume Properties
  Accessible surface: 652.263  Positive charged surface: 437.921  Negative charged surface: 208.424  Volume: 371.25
  Hydrophobic surface: 598.177  Hydrophilic surface: 54.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00659913
CHEMBRIDGE-ZINC01088305