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CHEMBLOCK-ZINC00032964

 MMsINC code: MMs00486026
Type: Neutral
Formula: C22H24N4
SMILES:   n1(c2c(cccc2)c(C#N)c1CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C22H24N4/c1-24-21-10-6-5-9-19(21)20(15-23)22(24)17-26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10H,11-14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -3.75872  SlogP: 4.25978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089802  Sterimol/B1: 2.76232  Sterimol/B2: 2.86258  Sterimol/B3: 5.70446
  Sterimol/B4: 7.33772  Sterimol/L: 16.7638 
 
 Surface and Volume Properties
  Accessible surface: 622.432  Positive charged surface: 413.489  Negative charged surface: 203.383  Volume: 358.125
  Hydrophobic surface: 547.992  Hydrophilic surface: 74.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00486027
CHEMBLOCK-ZINC00032964