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PUBCHEM-ZINC05833588

 MMsINC code: MMs03406786
Type: Neutral
Formula: C23H22N6O2
SMILES:   OC(=O)c1cccnc1N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)CCC
InChI:   InChI=1/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.469 g/mol  logS: -5.69431  SlogP: 4.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129304  Sterimol/B1: 2.32083  Sterimol/B2: 3.92551  Sterimol/B3: 7.00481
  Sterimol/B4: 7.06178  Sterimol/L: 17.7988 
 
 Surface and Volume Properties
  Accessible surface: 672.6  Positive charged surface: 412.752  Negative charged surface: 227.408  Volume: 392.375
  Hydrophobic surface: 504.844  Hydrophilic surface: 167.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03406787
PUBCHEM-ZINC05833588