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IBS-ZINC05345728

 MMsINC code: MMs01941459
Type: Ionized
Formula: C23H25N4O+
SMILES:   o1c2ncnc(NCCC[NH+](C)C)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H24N4O/c1-27(2)15-9-14-24-22-20-19(17-10-5-3-6-11-17)21(18-12-7-4-8-13-18)28-23(20)26-16-25-22/h3-8,10-13,16H,9,14-15H2,1-2H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -7.50212  SlogP: 3.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451766  Sterimol/B1: 3.10324  Sterimol/B2: 4.00166  Sterimol/B3: 5.72145
  Sterimol/B4: 7.13564  Sterimol/L: 18.8573 
 
 Surface and Volume Properties
  Accessible surface: 675.449  Positive charged surface: 503.174  Negative charged surface: 167.977  Volume: 384.125
  Hydrophobic surface: 524.655  Hydrophilic surface: 150.794
 
 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:


MMs01941458
IBS-ZINC05345728