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IBS-ZINC05297221

 MMsINC code: MMs01937000
Type: Neutral
Formula: C20H23N5O
SMILES:   O(C)c1ccc(-n2nnnc2C2N(C)C(Cc3c2cccc3)(C)C)cc1
InChI:   InChI=1/C20H23N5O/c1-20(2)13-14-7-5-6-8-17(14)18(24(20)3)19-21-22-23-25(19)15-9-11-16(26-4)12-10-15/h5-12,18H,13H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -3.41317  SlogP: 3.12227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300249  Sterimol/B1: 2.42998  Sterimol/B2: 3.27121  Sterimol/B3: 7.05412
  Sterimol/B4: 8.51132  Sterimol/L: 13.445 
 
 Surface and Volume Properties
  Accessible surface: 575.636  Positive charged surface: 352.043  Negative charged surface: 190.979  Volume: 341.625
  Hydrophobic surface: 495.582  Hydrophilic surface: 80.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01937001
IBS-ZINC05297221