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CHEMDIV-ZINC06744314

 MMsINC code: MMs01008642
Type: Neutral
Formula: C26H37NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C26H37NO2/c1-21(2)16-17-26(28,23-12-14-24(29-3)15-13-23)25(22-10-6-4-7-11-22)20-27-18-8-5-9-19-27/h4,6-7,10-15,21,25,28H,5,8-9,16-20H2,1-3H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.63689  SlogP: 5.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162357  Sterimol/B1: 3.46556  Sterimol/B2: 4.39569  Sterimol/B3: 4.62982
  Sterimol/B4: 11.4198  Sterimol/L: 15.9328 
 
 Surface and Volume Properties
  Accessible surface: 700.16  Positive charged surface: 527.681  Negative charged surface: 172.48  Volume: 428.125
  Hydrophobic surface: 635.864  Hydrophilic surface: 64.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01008643
CHEMDIV-ZINC06744314