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PUBCHEM-ZINC03732516

 MMsINC code: MMs03061566
Type: Neutral
Formula: C19H24N2
SMILES:   N1CCC(Cc2ccccc2)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N2/c1-21(2)18-10-8-16(9-11-18)19-17(12-13-20-19)14-15-6-4-3-5-7-15/h3-11,17,19-20H,12-14H2,1-2H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.3091  SlogP: 3.74137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162896  Sterimol/B1: 3.4006  Sterimol/B2: 3.55835  Sterimol/B3: 4.59688
  Sterimol/B4: 6.8032  Sterimol/L: 14.4256 
 
 Surface and Volume Properties
  Accessible surface: 543.834  Positive charged surface: 400.369  Negative charged surface: 143.465  Volume: 305.875
  Hydrophobic surface: 522.049  Hydrophilic surface: 21.785
 
 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


MMs03061567
PUBCHEM-ZINC03732516