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CHEMBRIDGE-ZINC04134052

 MMsINC code: MMs00762732
Type: Neutral
Formula: C19H28N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)C)CC1CCC=CC1
InChI:   InChI=1/C19H28N2/c1-17-7-9-19(10-8-17)16-21-13-11-20(12-14-21)15-18-5-3-2-4-6-18/h2-3,7-10,18H,4-6,11-16H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -2.78703  SlogP: 3.73532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693108  Sterimol/B1: 2.52948  Sterimol/B2: 3.22109  Sterimol/B3: 4.59762
  Sterimol/B4: 5.55413  Sterimol/L: 18.3697 
 
 Surface and Volume Properties
  Accessible surface: 582.514  Positive charged surface: 440.963  Negative charged surface: 141.55  Volume: 316.25
  Hydrophobic surface: 542.665  Hydrophilic surface: 39.849
 
 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


MMs00762733
CHEMBRIDGE-ZINC04134052