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PUBCHEM-ZINC02006291

 MMsINC code: MMs02846414
Type: Neutral
Formula: C18H20N2O
SMILES:   O=C1N(c2c(cccc2)C1c1ccccc1)CCN(C)C
InChI:   InChI=1/C18H20N2O/c1-19(2)12-13-20-16-11-7-6-10-15(16)17(18(20)21)14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.2052  SlogP: 2.7267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998338  Sterimol/B1: 3.18912  Sterimol/B2: 3.90715  Sterimol/B3: 4.66714
  Sterimol/B4: 6.05569  Sterimol/L: 15.1498 
 
 Surface and Volume Properties
  Accessible surface: 534.946  Positive charged surface: 365.236  Negative charged surface: 169.71  Volume: 292.125
  Hydrophobic surface: 501.523  Hydrophilic surface: 33.423
 
 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


MMs02846415
PUBCHEM-ZINC02006291