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ASINEX-ZINC04741714

 MMsINC code: MMs00368775
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCn1c2c(nc1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C22H29N5O/c1-25(2)19-9-7-18(8-10-19)17-23-22-24-20-5-3-4-6-21(20)27(22)12-11-26-13-15-28-16-14-26/h3-10H,11-17H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -3.98147  SlogP: 3.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748375  Sterimol/B1: 2.1833  Sterimol/B2: 4.98641  Sterimol/B3: 6.27428
  Sterimol/B4: 7.42471  Sterimol/L: 17.8348 
 
 Surface and Volume Properties
  Accessible surface: 702.323  Positive charged surface: 543.863  Negative charged surface: 158.459  Volume: 391.5
  Hydrophobic surface: 649.819  Hydrophilic surface: 52.504
 
 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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Ions/Tautomers related molecules


MMs00368776
ASINEX-ZINC04741714