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CHEMBRIDGE-ZINC04832224

 MMsINC code: MMs00794944
Type: Neutral
Formula: C24H31NO3
SMILES:   O(CCCN1CCC(CC1)Cc1ccccc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C24H31NO3/c1-19(26)22-9-10-23(24(18-22)27-2)28-16-6-13-25-14-11-21(12-15-25)17-20-7-4-3-5-8-20/h3-5,7-10,18,21H,6,11-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.6691  SlogP: 4.62137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388168  Sterimol/B1: 2.84374  Sterimol/B2: 3.2687  Sterimol/B3: 5.07186
  Sterimol/B4: 7.38038  Sterimol/L: 21.2739 
 
 Surface and Volume Properties
  Accessible surface: 720.676  Positive charged surface: 519.093  Negative charged surface: 201.583  Volume: 398.375
  Hydrophobic surface: 665.683  Hydrophilic surface: 54.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs00794945
CHEMBRIDGE-ZINC04832224