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PUBCHEM-ZINC05141522

 MMsINC code: MMs03213157
Type: Neutral
Formula: C19H24N2
SMILES:   N(C(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C
InChI:   InChI=1/C19H24N2/c1-15(20(2)3)14-21-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)21/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.58015  SlogP: 3.87334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386914  Sterimol/B1: 2.28227  Sterimol/B2: 4.28997  Sterimol/B3: 4.34616
  Sterimol/B4: 9.02709  Sterimol/L: 12.227 
 
 Surface and Volume Properties
  Accessible surface: 496.956  Positive charged surface: 352.325  Negative charged surface: 144.631  Volume: 303.375
  Hydrophobic surface: 474.457  Hydrophilic surface: 22.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03213158
PUBCHEM-ZINC05141522