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IBS-ZINC00293492

 MMsINC code: MMs01734501
Type: Neutral
Formula: C20H22N2O
SMILES:   O(CC)c1ccc(cc1)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H22N2O/c1-2-23-16-9-7-15(8-10-16)13-22-12-11-18-17-5-3-4-6-19(17)21-20(18)14-22/h3-10,21H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.02851  SlogP: 4.65767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059004  Sterimol/B1: 3.16228  Sterimol/B2: 3.35538  Sterimol/B3: 4.052
  Sterimol/B4: 7.15231  Sterimol/L: 17.7861 
 
 Surface and Volume Properties
  Accessible surface: 583.199  Positive charged surface: 394.617  Negative charged surface: 182.737  Volume: 315.625
  Hydrophobic surface: 513.829  Hydrophilic surface: 69.37
 
 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


MMs01734502
IBS-ZINC00293492