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MAYBRIDGE-ZINC00173605

 MMsINC code: MMs02147193
Type: Neutral
Formula: C14H19NO
SMILES:   OC1C2N(CC(C1)CC2)Cc1ccccc1
InChI:   InChI=1/C14H19NO/c16-14-8-12-6-7-13(14)15(10-12)9-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.03311  SlogP: 2.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183233  Sterimol/B1: 3.24315  Sterimol/B2: 3.85949  Sterimol/B3: 4.24219
  Sterimol/B4: 4.32489  Sterimol/L: 12.3171 
 
 Surface and Volume Properties
  Accessible surface: 434.1  Positive charged surface: 302.622  Negative charged surface: 131.478  Volume: 228.125
  Hydrophobic surface: 383.199  Hydrophilic surface: 50.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02147194
MAYBRIDGE-ZINC00173605