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PUBCHEM-ZINC05733033

 MMsINC code: MMs03364083
Type: Neutral
Formula: C26H27NO4
SMILES:   O(C)c1c2-c3c(CC4N(CCc(cc1OC)c24)Cc1ccccc1)ccc(O)c3OC
InChI:   InChI=1/C26H27NO4/c1-29-21-14-18-11-12-27(15-16-7-5-4-6-8-16)19-13-17-9-10-20(28)25(30-2)23(17)24(22(18)19)26(21)31-3/h4-10,14,19,28H,11-13,15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -5.60754  SlogP: 5.10234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922815  Sterimol/B1: 2.16841  Sterimol/B2: 3.83706  Sterimol/B3: 4.08255
  Sterimol/B4: 11.2933  Sterimol/L: 16.3959 
 
 Surface and Volume Properties
  Accessible surface: 663.242  Positive charged surface: 498.774  Negative charged surface: 160.851  Volume: 403
  Hydrophobic surface: 611.072  Hydrophilic surface: 52.17
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03364084
PUBCHEM-ZINC05733033