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CHEMBRIDGE-ZINC03683499

 MMsINC code: MMs00754313
Type: Neutral
Formula: C19H30N2
SMILES:   N1(CC(CCC1)C)C1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C19H30N2/c1-17-6-5-12-21(16-17)19-10-14-20(15-11-19)13-9-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -2.72399  SlogP: 3.42537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541589  Sterimol/B1: 2.19786  Sterimol/B2: 3.42038  Sterimol/B3: 3.8638
  Sterimol/B4: 5.53455  Sterimol/L: 18.6512 
 
 Surface and Volume Properties
  Accessible surface: 577.745  Positive charged surface: 437.281  Negative charged surface: 140.464  Volume: 321.875
  Hydrophobic surface: 553.459  Hydrophilic surface: 24.286
 
 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


MMs00754314
CHEMBRIDGE-ZINC03683499