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IBS-ZINC05266734

 MMsINC code: MMs01935573
Type: Tautomer
Formula: C22H27N5
SMILES:   n12ncc(c1N=C(C)C(CC=C)=C2N1CCN(CC1)CC)-c1ccccc1
InChI:   InChI=1/C22H27N5/c1-4-9-19-17(3)24-21-20(18-10-7-6-8-11-18)16-23-27(21)22(19)26-14-12-25(5-2)13-15-26/h4,6-8,10-11,16H,1,5,9,12-15H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -4.97821  SlogP: 4.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885327  Sterimol/B1: 2.66807  Sterimol/B2: 2.81524  Sterimol/B3: 4.47005
  Sterimol/B4: 9.05466  Sterimol/L: 17.6898 
 
 Surface and Volume Properties
  Accessible surface: 641.765  Positive charged surface: 455.66  Negative charged surface: 186.105  Volume: 377.125
  Hydrophobic surface: 554.467  Hydrophilic surface: 87.298
 
 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:


MMs01935572
IBS-ZINC05266734