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IBS-ZINC00501220

 MMsINC code: MMs01741334
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(=O)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C22H24N2O2/c1-15-22(19-12-18(26-3)8-9-20(19)23(15)2)21(25)14-24-11-10-16-6-4-5-7-17(16)13-24/h4-9,12H,10-11,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.08713  SlogP: 4.36189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566069  Sterimol/B1: 2.04006  Sterimol/B2: 2.69971  Sterimol/B3: 4.49205
  Sterimol/B4: 10.5102  Sterimol/L: 16.3484 
 
 Surface and Volume Properties
  Accessible surface: 625.638  Positive charged surface: 425.807  Negative charged surface: 194.655  Volume: 354.625
  Hydrophobic surface: 585.434  Hydrophilic surface: 40.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01741335
IBS-ZINC00501220