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PUBCHEM-ZINC03624566

 MMsINC code: MMs03025410
Type: Neutral
Formula: C18H21N
SMILES:   N(C(C)C)C1Cc2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C18H21N/c1-13(2)19-18-12-15-8-4-3-7-14(15)11-16-9-5-6-10-17(16)18/h3-10,13,18-19H,11-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -4.08005  SlogP: 3.96804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134705  Sterimol/B1: 2.18208  Sterimol/B2: 4.8662  Sterimol/B3: 4.91694
  Sterimol/B4: 6.96318  Sterimol/L: 12.4918 
 
 Surface and Volume Properties
  Accessible surface: 491.053  Positive charged surface: 299.957  Negative charged surface: 191.096  Volume: 274.75
  Hydrophobic surface: 442.86  Hydrophilic surface: 48.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03025411
PUBCHEM-ZINC03624566