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ASINEX-ZINC00315706

 MMsINC code: MMs00117038
Type: Neutral
Formula: C18H21N5O
SMILES:   o1cccc1CNc1nc(nc2c1cccc2)N1CCN(CC1)C
InChI:   InChI=1/C18H21N5O/c1-22-8-10-23(11-9-22)18-20-16-7-3-2-6-15(16)17(21-18)19-13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.33749  SlogP: 2.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408454  Sterimol/B1: 2.89004  Sterimol/B2: 3.00095  Sterimol/B3: 3.80011
  Sterimol/B4: 9.20664  Sterimol/L: 16.6705 
 
 Surface and Volume Properties
  Accessible surface: 599.799  Positive charged surface: 420.095  Negative charged surface: 174.006  Volume: 317.125
  Hydrophobic surface: 527.972  Hydrophilic surface: 71.827
 
 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


MMs00117039
ASINEX-ZINC00315706