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PUBCHEM-ZINC04217313

 MMsINC code: MMs03102400
Type: Neutral
Formula: C24H31NO3
SMILES:   O(CCN1CCC(CC1)=C(c1ccccc1)c1ccccc1)CCOCCO
InChI:   InChI=1/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -3.8581  SlogP: 3.42709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114331  Sterimol/B1: 2.42402  Sterimol/B2: 3.26475  Sterimol/B3: 5.6243
  Sterimol/B4: 9.76554  Sterimol/L: 17.7902 
 
 Surface and Volume Properties
  Accessible surface: 728.307  Positive charged surface: 544.375  Negative charged surface: 183.932  Volume: 400.5
  Hydrophobic surface: 666.873  Hydrophilic surface: 61.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03102401
PUBCHEM-ZINC04217313