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CHEMBRIDGE-ZINC04989483

 MMsINC code: MMs00821727
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1CC(CCC1)C
InChI:   InChI=1/C18H28N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.28942  SlogP: 3.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116185  Sterimol/B1: 2.56497  Sterimol/B2: 2.88882  Sterimol/B3: 5.4197
  Sterimol/B4: 6.31854  Sterimol/L: 15.4197 
 
 Surface and Volume Properties
  Accessible surface: 547.055  Positive charged surface: 417.806  Negative charged surface: 129.249  Volume: 303.625
  Hydrophobic surface: 517.449  Hydrophilic surface: 29.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00821728
CHEMBRIDGE-ZINC04989483