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PUBCHEM-ZINC02476240

 MMsINC code: MMs02888847
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(C)c1cc(ccc1OC)\C=N\c1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C23H28N4O2/c1-28-21-11-10-18(16-22(21)29-2)17-24-23-25-19-8-4-5-9-20(19)27(23)15-14-26-12-6-3-7-13-26/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.97787  SlogP: 4.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428762  Sterimol/B1: 2.74146  Sterimol/B2: 3.62176  Sterimol/B3: 3.94994
  Sterimol/B4: 11.323  Sterimol/L: 16.0678 
 
 Surface and Volume Properties
  Accessible surface: 716.358  Positive charged surface: 548.278  Negative charged surface: 168.081  Volume: 399.125
  Hydrophobic surface: 649.455  Hydrophilic surface: 66.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02888848
PUBCHEM-ZINC02476240