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ASINEX-ZINC04968774

 MMsINC code: MMs00417857
Type: Ionized
Formula: C19H22N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ccccc1C#N)Cc1ccccc1
InChI:   InChI=1/C19H21N3/c20-14-18-8-4-5-9-19(18)16-22-12-10-21(11-13-22)15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -3.3975  SlogP: 1.99178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108795  Sterimol/B1: 2.60214  Sterimol/B2: 3.45284  Sterimol/B3: 4.43656
  Sterimol/B4: 6.46705  Sterimol/L: 15.6533 
 
 Surface and Volume Properties
  Accessible surface: 567.168  Positive charged surface: 378.511  Negative charged surface: 188.657  Volume: 316.25
  Hydrophobic surface: 482.823  Hydrophilic surface: 84.345
 
 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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Parent related molecule:


MMs00417855
ASINEX-ZINC04968774