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PUBCHEM-ZINC04286614

 MMsINC code: MMs03111626
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(C(C(=O)NC1CCCC1)C)C(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H24N2O3/c1-13(19(23)21-15-6-2-3-7-15)24-18(22)11-10-14-12-20-17-9-5-4-8-16(14)17/h4-5,8-9,12-13,15,20H,2-3,6-7,10-11H2,1H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.4556  SlogP: 3.09097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329078  Sterimol/B1: 2.16822  Sterimol/B2: 3.16767  Sterimol/B3: 3.86994
  Sterimol/B4: 7.41902  Sterimol/L: 19.2602 
 
 Surface and Volume Properties
  Accessible surface: 629.683  Positive charged surface: 412.814  Negative charged surface: 212.065  Volume: 329.125
  Hydrophobic surface: 493.569  Hydrophilic surface: 136.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.