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CHEMBRIDGE-ZINC04889186

 MMsINC code: MMs00808786
Type: Neutral
Formula: C23H28N5+
SMILES:   [NH+]1(CCN(\N=C\c2c(n(nc2C)-c2ccccc2)C)CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/p+1/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.512 g/mol  logS: -3.82956  SlogP: 2.49014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514436  Sterimol/B1: 2.82193  Sterimol/B2: 2.98717  Sterimol/B3: 4.92135
  Sterimol/B4: 6.24127  Sterimol/L: 21.2431 
 
 Surface and Volume Properties
  Accessible surface: 688.141  Positive charged surface: 461.358  Negative charged surface: 226.783  Volume: 397.375
  Hydrophobic surface: 643.15  Hydrophilic surface: 44.991
 
 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


MMs00808787
CHEMBRIDGE-ZINC04889186