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PUBCHEM-ZINC05284858

 MMsINC code: MMs03232714
Type: Neutral
Formula: C15H23N
SMILES:   N(C(C)c1ccccc1)C(C(C)C)CC=C
InChI:   InChI=1/C15H23N/c1-5-9-15(12(2)3)16-13(4)14-10-7-6-8-11-14/h5-8,10-13,15-16H,1,9H2,2-4H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -2.87494  SlogP: 4.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177998  Sterimol/B1: 2.46095  Sterimol/B2: 2.57766  Sterimol/B3: 5.23662
  Sterimol/B4: 7.26158  Sterimol/L: 13.3139 
 
 Surface and Volume Properties
  Accessible surface: 482.355  Positive charged surface: 298.946  Negative charged surface: 183.409  Volume: 256.25
  Hydrophobic surface: 377.177  Hydrophilic surface: 105.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03232715
PUBCHEM-ZINC05284858