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CHEMBRIDGE-ZINC04989186

 MMsINC code: MMs00821321
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CC(CCC1)C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H28N2/c1-16-6-5-11-20(14-16)18-9-12-19(13-10-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.66252  SlogP: 3.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715757  Sterimol/B1: 2.3058  Sterimol/B2: 3.26498  Sterimol/B3: 4.06828
  Sterimol/B4: 7.0838  Sterimol/L: 15.521 
 
 Surface and Volume Properties
  Accessible surface: 548.683  Positive charged surface: 421.685  Negative charged surface: 126.998  Volume: 302.375
  Hydrophobic surface: 519.65  Hydrophilic surface: 29.033
 
 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


MMs00821322
CHEMBRIDGE-ZINC04989186