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IBS-ZINC06670331

 MMsINC code: MMs01965739
Type: Tautomer
Formula: C19H22N4
SMILES:   n1c(NCc2ncccc2)c(c2c(CCCC2)c1CCC)C#N
InChI:   InChI=1/C19H22N4/c1-2-7-18-16-10-4-3-9-15(16)17(12-20)19(23-18)22-13-14-8-5-6-11-21-14/h5-6,8,11H,2-4,7,9-10,13H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -3.84124  SlogP: 4.05799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619281  Sterimol/B1: 2.1098  Sterimol/B2: 3.46071  Sterimol/B3: 3.98409
  Sterimol/B4: 9.89987  Sterimol/L: 16.2523 
 
 Surface and Volume Properties
  Accessible surface: 586.658  Positive charged surface: 405.389  Negative charged surface: 181.269  Volume: 313.75
  Hydrophobic surface: 468.035  Hydrophilic surface: 118.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01965738
IBS-ZINC06670331