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PUBCHEM-ZINC03723639

 MMsINC code: MMs03057236
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1cc(OC)ccc1C(N1CCNCC1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C26H30N2O3/c1-29-23-12-13-24(25(18-23)30-2)26(28-16-14-27-15-17-28)21-8-10-22(11-9-21)31-19-20-6-4-3-5-7-20/h3-13,18,26-27H,14-17,19H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -4.85905  SlogP: 4.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140067  Sterimol/B1: 2.07777  Sterimol/B2: 2.4087  Sterimol/B3: 8.36069
  Sterimol/B4: 10.4212  Sterimol/L: 18.0714 
 
 Surface and Volume Properties
  Accessible surface: 744.852  Positive charged surface: 555.996  Negative charged surface: 188.855  Volume: 425.375
  Hydrophobic surface: 692.529  Hydrophilic surface: 52.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03057237
PUBCHEM-ZINC03723639