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PUBCHEM-ZINC05974761

 MMsINC code: MMs03470466
Type: Neutral
Formula: C22H21N5O
SMILES:   Oc1c(cc(cc1-c1[nH]c2cc(ccc2n1)C(N)=N)CCN)-c1ccccc1
InChI:   InChI=1/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -6.73394  SlogP: 3.38774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241317  Sterimol/B1: 2.52135  Sterimol/B2: 2.89732  Sterimol/B3: 3.16368
  Sterimol/B4: 11.0002  Sterimol/L: 18.1988 
 
 Surface and Volume Properties
  Accessible surface: 656.542  Positive charged surface: 409.963  Negative charged surface: 241.517  Volume: 359.875
  Hydrophobic surface: 417.319  Hydrophilic surface: 239.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03470467
PUBCHEM-ZINC05974761