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IBS-ZINC01836372

 MMsINC code: MMs01778511
Type: Neutral
Formula: C22H27NO
SMILES:   O=C(CCCCCN1CC(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO/c24-22(20-12-6-2-7-13-20)14-8-3-9-16-23-17-15-21(18-23)19-10-4-1-5-11-19/h1-2,4-7,10-13,21H,3,8-9,14-18H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.12945  SlogP: 4.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265136  Sterimol/B1: 2.53253  Sterimol/B2: 2.6587  Sterimol/B3: 4.25179
  Sterimol/B4: 5.99108  Sterimol/L: 21.8909 
 
 Surface and Volume Properties
  Accessible surface: 651.214  Positive charged surface: 432.498  Negative charged surface: 218.716  Volume: 351.375
  Hydrophobic surface: 614.802  Hydrophilic surface: 36.412
 
 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


MMs01778512
IBS-ZINC01836372