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IBS-ZINC01831625

 MMsINC code: MMs01778101
Type: Neutral
Formula: C22H27NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-2-16-25-20-12-10-19(11-13-20)22(24)21(17-23-14-6-7-15-23)18-8-4-3-5-9-18/h3-5,8-13,21H,2,6-7,14-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.42335  SlogP: 4.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745651  Sterimol/B1: 3.66621  Sterimol/B2: 4.39135  Sterimol/B3: 4.48183
  Sterimol/B4: 6.04581  Sterimol/L: 17.5532 
 
 Surface and Volume Properties
  Accessible surface: 639.525  Positive charged surface: 439.514  Negative charged surface: 200.011  Volume: 355.125
  Hydrophobic surface: 584.691  Hydrophilic surface: 54.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01778102
IBS-ZINC01831625