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NCID-ZINC04824780

 MMsINC code: MMs02410378
Type: Neutral
Formula: C26H28N2O4
SMILES:   O1CCOC1CCC(=O)Nc1cc(NCc2ccccc2)ccc1OCc1ccccc1
InChI:   InChI=1/C26H28N2O4/c29-25(13-14-26-30-15-16-31-26)28-23-17-22(27-18-20-7-3-1-4-8-20)11-12-24(23)32-19-21-9-5-2-6-10-21/h1-12,17,26-27H,13-16,18-19H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -5.36815  SlogP: 5.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565873  Sterimol/B1: 3.61178  Sterimol/B2: 3.67587  Sterimol/B3: 7.9831
  Sterimol/B4: 8.37889  Sterimol/L: 19.105 
 
 Surface and Volume Properties
  Accessible surface: 802.644  Positive charged surface: 534.291  Negative charged surface: 268.353  Volume: 427.125
  Hydrophobic surface: 716.828  Hydrophilic surface: 85.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.