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IBS-ZINC02350990

 MMsINC code: MMs01840354
Type: Tautomer
Formula: C21H29N5
SMILES:   n12ncc(c1N=C(C=C2NCCCN(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C21H29N5/c1-21(2,3)18-14-19(22-12-9-13-25(4)5)26-20(24-18)17(15-23-26)16-10-7-6-8-11-16/h6-8,10-11,14-15,22H,9,12-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -4.16365  SlogP: 4.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433689  Sterimol/B1: 2.87521  Sterimol/B2: 3.57509  Sterimol/B3: 3.67139
  Sterimol/B4: 8.6616  Sterimol/L: 19.7783 
 
 Surface and Volume Properties
  Accessible surface: 671.794  Positive charged surface: 501.102  Negative charged surface: 170.691  Volume: 373.5
  Hydrophobic surface: 578.977  Hydrophilic surface: 92.817
 
 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:


MMs01840353
IBS-ZINC02350990