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IBS-ZINC06624345

 MMsINC code: MMs01958395
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCN1CCCCC1c1cccnc1)c1cc(ccc1)C(C)C
InChI:   InChI=1/C21H28N2O/c1-17(2)18-7-5-9-20(15-18)24-14-13-23-12-4-3-10-21(23)19-8-6-11-22-16-19/h5-9,11,15-17,21H,3-4,10,12-14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.10142  SlogP: 4.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056302  Sterimol/B1: 2.45795  Sterimol/B2: 4.37503  Sterimol/B3: 4.97846
  Sterimol/B4: 5.50792  Sterimol/L: 17.3289 
 
 Surface and Volume Properties
  Accessible surface: 618.821  Positive charged surface: 451.173  Negative charged surface: 167.648  Volume: 348.5
  Hydrophobic surface: 559.901  Hydrophilic surface: 58.92
 
 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


MMs01958396
IBS-ZINC06624345