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IBS-ZINC04765564

 MMsINC code: MMs01892242
Type: Neutral
Formula: C14H20N2O
SMILES:   O\N=C\1/CC(N(CC/1C)Cc1ccccc1)C
InChI:   InChI=1/C14H20N2O/c1-11-9-16(12(2)8-14(11)15-17)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/b15-14-/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.84456  SlogP: 3.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118576  Sterimol/B1: 2.15564  Sterimol/B2: 3.21702  Sterimol/B3: 3.58563
  Sterimol/B4: 7.76318  Sterimol/L: 13.1926 
 
 Surface and Volume Properties
  Accessible surface: 460.002  Positive charged surface: 312.708  Negative charged surface: 147.294  Volume: 243.875
  Hydrophobic surface: 353.655  Hydrophilic surface: 106.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01892243
IBS-ZINC04765564