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CHEMBRIDGE-ZINC04679972

 MMsINC code: MMs00776292
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)=102.416 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: 0.130662  Sterimol/B1: 2.74372  Sterimol/B2: 4.23999  Sterimol/B3: 5.89809
  Sterimol/B4: 7.25776  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 636.405  Positive charged surface: 432.744  Negative charged surface: 197.404  Volume: 375
  Hydrophobic surface: 578.314  Hydrophilic surface: 58.091
 
 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


MMs00776293
CHEMBRIDGE-ZINC04679972