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ACROSORGANICS-ZINC01664579

 MMsINC code: MMs00010369
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C(=O)c1n(cnc1)C(C)c1ccccc1)CCC
InChI:   InChI=1/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.04185  SlogP: 3.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14464  Sterimol/B1: 3.40966  Sterimol/B2: 3.81988  Sterimol/B3: 4.12727
  Sterimol/B4: 7.0035  Sterimol/L: 13.6508 
 
 Surface and Volume Properties
  Accessible surface: 500.119  Positive charged surface: 328.486  Negative charged surface: 171.633  Volume: 262.5
  Hydrophobic surface: 398.983  Hydrophilic surface: 101.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.