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CHEMBRIDGE-ZINC03000732

 MMsINC code: MMs00749529
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CCCN1CCCCC1)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H25NO2/c23-21(18-8-3-1-4-9-18)19-10-12-20(13-11-19)24-17-7-16-22-14-5-2-6-15-22/h1,3-4,8-13H,2,5-7,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.36188  SlogP: 4.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021941  Sterimol/B1: 2.44243  Sterimol/B2: 3.00426  Sterimol/B3: 3.28732
  Sterimol/B4: 7.54651  Sterimol/L: 20.1732 
 
 Surface and Volume Properties
  Accessible surface: 623.599  Positive charged surface: 428.51  Negative charged surface: 195.089  Volume: 336.25
  Hydrophobic surface: 580.178  Hydrophilic surface: 43.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00749530
CHEMBRIDGE-ZINC03000732