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CHEMDIV-ZINC06803897

 MMsINC code: MMs01031061
Type: Neutral
Formula: C22H29N5O
SMILES:   O=C(NCc1cccnc1)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C
InChI:   InChI=1/C22H29N5O/c1-14-18(9-10-19(28)24-13-17-8-7-11-23-12-17)15(2)25-21-20(14)16(3)26-27(21)22(4,5)6/h7-8,11-12H,9-10,13H2,1-6H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.22214  SlogP: 4.33343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077132  Sterimol/B1: 2.92757  Sterimol/B2: 3.39282  Sterimol/B3: 5.14924
  Sterimol/B4: 7.11311  Sterimol/L: 19.493 
 
 Surface and Volume Properties
  Accessible surface: 691.853  Positive charged surface: 479.958  Negative charged surface: 205.837  Volume: 390.625
  Hydrophobic surface: 567.447  Hydrophilic surface: 124.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.