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NCID-ZINC01728951

 MMsINC code: MMs02352178
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(CCN1CCCCC1)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H25NO2/c23-21(19-12-6-2-7-13-19)24-20(18-10-4-1-5-11-18)14-17-22-15-8-3-9-16-22/h1-2,4-7,10-13,20H,3,8-9,14-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.38832  SlogP: 4.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145083  Sterimol/B1: 2.37374  Sterimol/B2: 3.36156  Sterimol/B3: 4.5469
  Sterimol/B4: 11.0183  Sterimol/L: 14.9888 
 
 Surface and Volume Properties
  Accessible surface: 625.583  Positive charged surface: 410.319  Negative charged surface: 215.264  Volume: 339.5
  Hydrophobic surface: 599.242  Hydrophilic surface: 26.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02352179
NCID-ZINC01728951