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ASINEX-ZINC04318041

 MMsINC code: MMs00325451
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)N1CCNCC1)C
InChI:   InChI=1/C18H22N6O2/c1-21-14-15(20-17(21)23-10-8-19-9-11-23)22(2)18(26)24(16(14)25)12-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -2.90116  SlogP: 1.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098735  Sterimol/B1: 2.3047  Sterimol/B2: 2.83021  Sterimol/B3: 5.23701
  Sterimol/B4: 7.92194  Sterimol/L: 16.4295 
 
 Surface and Volume Properties
  Accessible surface: 599.414  Positive charged surface: 475.956  Negative charged surface: 123.458  Volume: 338
  Hydrophobic surface: 487.451  Hydrophilic surface: 111.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00325452
ASINEX-ZINC04318041