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NCID-ZINC05208788

 MMsINC code: MMs02449265
Type: Tautomer
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0739 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: 0.185751  Sterimol/B1: 2.27065  Sterimol/B2: 2.87011  Sterimol/B3: 5.5562
  Sterimol/B4: 6.05693  Sterimol/L: 13.5865 
 
 Surface and Volume Properties
  Accessible surface: 482.202  Positive charged surface: 395.65  Negative charged surface: 86.5515  Volume: 298.875
  Hydrophobic surface: 378.325  Hydrophilic surface: 103.877
 
 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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Parent related molecule:


MMs02449264
NCID-ZINC05208788