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ENAMINE-ZINC00028657

 MMsINC code: MMs01221963
Type: Tautomer
Formula: C21H22N4
SMILES:   n1ccccc1\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N4/c1-2-10-21-18(6-1)7-5-8-19(21)17-24-12-14-25(15-13-24)23-16-20-9-3-4-11-22-20/h1-11,16H,12-15,17H2/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -3.84592  SlogP: 3.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519145  Sterimol/B1: 2.20854  Sterimol/B2: 2.87588  Sterimol/B3: 4.87361
  Sterimol/B4: 7.09273  Sterimol/L: 18.7333 
 
 Surface and Volume Properties
  Accessible surface: 607.915  Positive charged surface: 419.29  Negative charged surface: 181.02  Volume: 341
  Hydrophobic surface: 558.525  Hydrophilic surface: 49.39
 
 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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Parent related molecule:


MMs01221962
ENAMINE-ZINC00028657