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PUBCHEM-ZINC03727212

 MMsINC code: MMs03059088
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(c1cc(ccc1)C(N1CCNCC1)c1c(OC)cccc1OC)c1ccccc1
InChI:   InChI=1/C25H28N2O3/c1-28-22-12-7-13-23(29-2)24(22)25(27-16-14-26-15-17-27)19-8-6-11-21(18-19)30-20-9-4-3-5-10-20/h3-13,18,25-26H,14-17H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.82348  SlogP: 4.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201249  Sterimol/B1: 2.21574  Sterimol/B2: 2.50497  Sterimol/B3: 7.84522
  Sterimol/B4: 9.79907  Sterimol/L: 16.6109 
 
 Surface and Volume Properties
  Accessible surface: 680.761  Positive charged surface: 506.835  Negative charged surface: 173.925  Volume: 405.875
  Hydrophobic surface: 647.995  Hydrophilic surface: 32.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03059089
PUBCHEM-ZINC03727212