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IBS-ZINC05202873

 MMsINC code: MMs01929059
Type: Tautomer
Formula: C20H22N6
SMILES:   n12ncc(c1N=C(C)C(C)=C2N1CCN(CC1)CC#N)-c1ccccc1
InChI:   InChI=1/C20H22N6/c1-15-16(2)23-19-18(17-6-4-3-5-7-17)14-22-26(19)20(15)25-12-10-24(9-8-21)11-13-25/h3-7,14H,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.438 g/mol  logS: -4.03068  SlogP: 2.98578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706993  Sterimol/B1: 2.73177  Sterimol/B2: 3.03556  Sterimol/B3: 3.97457
  Sterimol/B4: 7.97674  Sterimol/L: 17.7749 
 
 Surface and Volume Properties
  Accessible surface: 608.658  Positive charged surface: 416.758  Negative charged surface: 191.9  Volume: 347.625
  Hydrophobic surface: 497.156  Hydrophilic surface: 111.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01929058
IBS-ZINC05202873