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PUBCHEM-ZINC06067881

 MMsINC code: MMs03520847
Type: Neutral
Formula: C18H32N2
SMILES:   N1C2CCC3C4CCC(N)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C18H32N2/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-16,20H,3-11,19H2,1-2H3/t12-,13-,14-,15-,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.468 g/mol  logS: -2.67045  SlogP: 3.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123817  Sterimol/B1: 2.12623  Sterimol/B2: 3.37356  Sterimol/B3: 4.79449
  Sterimol/B4: 5.34334  Sterimol/L: 14.2116 
 
 Surface and Volume Properties
  Accessible surface: 484.004  Positive charged surface: 398.377  Negative charged surface: 85.6271  Volume: 299
  Hydrophobic surface: 386.892  Hydrophilic surface: 97.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03520848
PUBCHEM-ZINC06067881