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CHEMBRIDGE-ZINC00757699

 MMsINC code: MMs00644116
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CCN(CC1)CC)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C18H28N2/c1-2-19-12-14-20(15-13-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.83567  SlogP: 3.3503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586561  Sterimol/B1: 2.58102  Sterimol/B2: 2.88991  Sterimol/B3: 4.64707
  Sterimol/B4: 5.45684  Sterimol/L: 18.0016 
 
 Surface and Volume Properties
  Accessible surface: 542.177  Positive charged surface: 416.884  Negative charged surface: 125.293  Volume: 301.5
  Hydrophobic surface: 516.595  Hydrophilic surface: 25.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00644117
CHEMBRIDGE-ZINC00757699