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ASINEX-ZINC04852065

 MMsINC code: MMs00382351
Type: Tautomer
Formula: C21H22N4
SMILES:   [nH]1c2cc(ccc2nc1/C(=C/c1ccc(N(CC)CC)cc1)/C#N)C
InChI:   InChI=1/C21H22N4/c1-4-25(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)24-21/h6-13H,4-5H2,1-3H3,(H,23,24)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -5.32639  SlogP: 4.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149318  Sterimol/B1: 2.32518  Sterimol/B2: 2.3505  Sterimol/B3: 3.40321
  Sterimol/B4: 6.711  Sterimol/L: 19.3473 
 
 Surface and Volume Properties
  Accessible surface: 626.145  Positive charged surface: 390.508  Negative charged surface: 235.636  Volume: 343.625
  Hydrophobic surface: 478.809  Hydrophilic surface: 147.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00382350
ASINEX-ZINC04852065