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NCID-ZINC05208792

 MMsINC code: MMs02449271
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)=100.952 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: 0.15558  Sterimol/B1: 2.17699  Sterimol/B2: 4.01394  Sterimol/B3: 4.3946
  Sterimol/B4: 4.98944  Sterimol/L: 14.164 
 
 Surface and Volume Properties
  Accessible surface: 481.254  Positive charged surface: 398.998  Negative charged surface: 82.2566  Volume: 299.5
  Hydrophobic surface: 382.252  Hydrophilic surface: 99.002
 
 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:


MMs02449270
NCID-ZINC05208792