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IBS-ZINC00185556

 MMsINC code: MMs01731581
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1c2c([nH]cc2C)ccc1
InChI:   InChI=1/C16H24N2O2/c1-11-8-17-13-6-5-7-14(15(11)13)20-10-12(19)9-18-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.43166  SlogP: 2.60412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430426  Sterimol/B1: 2.31  Sterimol/B2: 3.61555  Sterimol/B3: 3.61772
  Sterimol/B4: 7.94476  Sterimol/L: 16.5489 
 
 Surface and Volume Properties
  Accessible surface: 557.041  Positive charged surface: 370.325  Negative charged surface: 180.91  Volume: 291.375
  Hydrophobic surface: 405.519  Hydrophilic surface: 151.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01731582
IBS-ZINC00185556