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PUBCHEM-ZINC05555116

 MMsINC code: MMs03305707
Type: Ionized
Formula: C20H21N4+
SMILES:   [NH+]1(CCN(CC1)C(C#N)c1ccccc1)C(C#N)c1ccccc1
InChI:   InChI=1/C20H20N4/c21-15-19(17-7-3-1-4-8-17)23-11-13-24(14-12-23)20(16-22)18-9-5-2-6-10-18/h1-10,19-20H,11-14H2/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -3.80131  SlogP: 1.90767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111953  Sterimol/B1: 2.42123  Sterimol/B2: 3.54424  Sterimol/B3: 4.38234
  Sterimol/B4: 7.62412  Sterimol/L: 14.5309 
 
 Surface and Volume Properties
  Accessible surface: 596.473  Positive charged surface: 355.007  Negative charged surface: 241.466  Volume: 334.125
  Hydrophobic surface: 456.918  Hydrophilic surface: 139.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03305706
PUBCHEM-ZINC05555116