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IBS-ZINC04863111

 MMsINC code: MMs01902684
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CCC(CC2)C)cc1
InChI:   InChI=1/C17H24N2O2/c1-12-5-7-19(8-6-12)11-17(20)15-10-18-16-4-3-13(21-2)9-14(15)16/h3-4,9-10,12,17-18,20H,5-8,11H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.66344  SlogP: 3.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497428  Sterimol/B1: 3.07729  Sterimol/B2: 3.74236  Sterimol/B3: 4.38094
  Sterimol/B4: 6.6146  Sterimol/L: 15.6587 
 
 Surface and Volume Properties
  Accessible surface: 549.398  Positive charged surface: 406.505  Negative charged surface: 138.524  Volume: 294.125
  Hydrophobic surface: 432.6  Hydrophilic surface: 116.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01902685
IBS-ZINC04863111