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IBS-ZINC02404044

 MMsINC code: MMs01852852
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CC(CCC2)C)cc1
InChI:   InChI=1/C17H24N2O2/c1-12-4-3-7-19(10-12)11-17(20)15-9-18-16-6-5-13(21-2)8-14(15)16/h5-6,8-9,12,17-18,20H,3-4,7,10-11H2,1-2H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.34999  SlogP: 3.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765983  Sterimol/B1: 2.13751  Sterimol/B2: 5.26246  Sterimol/B3: 5.27218
  Sterimol/B4: 5.62838  Sterimol/L: 15.4968 
 
 Surface and Volume Properties
  Accessible surface: 550.5  Positive charged surface: 403.62  Negative charged surface: 142.19  Volume: 294.875
  Hydrophobic surface: 432.595  Hydrophilic surface: 117.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01852853
IBS-ZINC02404044