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CHEMBLOCK-ZINC00718290

 MMsINC code: MMs00508296
Type: Neutral
Formula: C25H27NO3
SMILES:   O(c1cc(ccc1)C1NCCc2c1cc(OCC)c(OCC)c2)c1ccccc1
InChI:   InChI=1/C25H27NO3/c1-3-27-23-16-18-13-14-26-25(22(18)17-24(23)28-4-2)19-9-8-12-21(15-19)29-20-10-6-5-7-11-20/h5-12,15-17,25-26H,3-4,13-14H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.61504  SlogP: 5.60687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590821  Sterimol/B1: 3.43054  Sterimol/B2: 3.89112  Sterimol/B3: 4.35165
  Sterimol/B4: 8.80612  Sterimol/L: 18.9717 
 
 Surface and Volume Properties
  Accessible surface: 693.485  Positive charged surface: 477.143  Negative charged surface: 216.342  Volume: 395.25
  Hydrophobic surface: 614.428  Hydrophilic surface: 79.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00508297
CHEMBLOCK-ZINC00718290