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PUBCHEM-ZINC04092184

 MMsINC code: MMs03089238
Type: Neutral
Formula: C24H28N4O5
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C24H28N4O5/c29-22(27-21-7-3-4-12-25-21)10-11-24(31)28(15-23(30)26-18-5-1-2-6-18)14-17-8-9-19-20(13-17)33-16-32-19/h3-4,7-9,12-13,18H,1-2,5-6,10-11,14-16H2,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -3.322  SlogP: 2.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418029  Sterimol/B1: 2.17961  Sterimol/B2: 3.339  Sterimol/B3: 3.68561
  Sterimol/B4: 11.1297  Sterimol/L: 20.7802 
 
 Surface and Volume Properties
  Accessible surface: 771.856  Positive charged surface: 544.835  Negative charged surface: 227.021  Volume: 428.75
  Hydrophobic surface: 587.232  Hydrophilic surface: 184.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.