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ASINEX-ZINC00234263

 MMsINC code: MMs00095413
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCC
InChI:   InChI=1/C15H18N2O2/c1-2-5-12-14-10(8-13(16-12)15(18)19)9-6-3-4-7-11(9)17-14/h3-4,6-7,12-13,16-17H,2,5,8H2,1H3,(H,18,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.79211  SlogP: 2.70347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767735  Sterimol/B1: 2.35618  Sterimol/B2: 2.46217  Sterimol/B3: 4.32376
  Sterimol/B4: 7.90902  Sterimol/L: 13.9043 
 
 Surface and Volume Properties
  Accessible surface: 486.264  Positive charged surface: 307.147  Negative charged surface: 174.012  Volume: 252.875
  Hydrophobic surface: 333.883  Hydrophilic surface: 152.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.