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PUBCHEM-ZINC06096026

 MMsINC code: MMs03542121
Type: Neutral
Formula: C28H29NO
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C=1c2c(CCC=1c1ccccc1)cccc2
InChI:   InChI=1/C28H29NO/c1-2-8-22(9-3-1)27-17-14-23-10-4-5-11-26(23)28(27)24-12-15-25(16-13-24)30-21-20-29-18-6-7-19-29/h1-5,8-13,15-16H,6-7,14,17-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.546 g/mol  logS: -6.61258  SlogP: 5.88376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564994  Sterimol/B1: 2.48634  Sterimol/B2: 3.35838  Sterimol/B3: 3.74596
  Sterimol/B4: 11.3654  Sterimol/L: 17.8595 
 
 Surface and Volume Properties
  Accessible surface: 699.033  Positive charged surface: 494.286  Negative charged surface: 204.747  Volume: 418.5
  Hydrophobic surface: 694.918  Hydrophilic surface: 4.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03542122
PUBCHEM-ZINC06096026