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PUBCHEM-ZINC05640474

 MMsINC code: MMs03332207
Type: Neutral
Formula: C28H29NO3
SMILES:   o1c2c(ccc(OC)c2)c(c1-c1ccccc1)-c1ccc(OCCCN2CCCC2)cc1
InChI:   InChI=1/C28H29NO3/c1-30-24-14-15-25-26(20-24)32-28(22-8-3-2-4-9-22)27(25)21-10-12-23(13-11-21)31-19-7-18-29-16-5-6-17-29/h2-4,8-15,20H,5-7,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -8.40457  SlogP: 6.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346054  Sterimol/B1: 2.11937  Sterimol/B2: 3.3514  Sterimol/B3: 4.18778
  Sterimol/B4: 13.0585  Sterimol/L: 20.3675 
 
 Surface and Volume Properties
  Accessible surface: 772.258  Positive charged surface: 557.044  Negative charged surface: 210.651  Volume: 435.5
  Hydrophobic surface: 743.185  Hydrophilic surface: 29.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03332208
PUBCHEM-ZINC05640474