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AURORAFEINCHEMIE-ZINC03958189

 MMsINC code: MMs00459477
Type: Neutral
Formula: C17H19N2O2+
SMILES:   OC=1[N+]2=C3N(CCCC3CC2)C(=O)C=1Cc1ccccc1
InChI:   InChI=1/C17H18N2O2/c20-16-14(11-12-5-2-1-3-6-12)17(21)19-10-8-13-7-4-9-18(16)15(13)19/h1-3,5-6,13H,4,7-11H2/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=12.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.351 g/mol  logS: -2.89195  SlogP: 2.06557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133104  Sterimol/B1: 2.3013  Sterimol/B2: 3.89808  Sterimol/B3: 5.03457
  Sterimol/B4: 5.46228  Sterimol/L: 13.1909 
 
 Surface and Volume Properties
  Accessible surface: 496.977  Positive charged surface: 355.08  Negative charged surface: 141.897  Volume: 277.5
  Hydrophobic surface: 423.475  Hydrophilic surface: 73.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.