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IBS-ZINC04811637

 MMsINC code: MMs01895275
Type: Neutral
Formula: C23H26N2O
SMILES:   O=C(CN1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H26N2O/c1-17-23(20-9-5-6-10-21(20)24-17)22(26)16-25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,19,24H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.9625  SlogP: 4.61369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574034  Sterimol/B1: 2.08698  Sterimol/B2: 2.88139  Sterimol/B3: 4.5598
  Sterimol/B4: 8.35958  Sterimol/L: 17.3464 
 
 Surface and Volume Properties
  Accessible surface: 635.011  Positive charged surface: 402.961  Negative charged surface: 227.231  Volume: 362.25
  Hydrophobic surface: 582.53  Hydrophilic surface: 52.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01895276
IBS-ZINC04811637