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CHEMBLOCK-ZINC02025430

 MMsINC code: MMs00529240
Type: Neutral
Formula: C16H30N2
SMILES:   N(CCCCCCN)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H30N2/c17-5-3-1-2-4-6-18-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,18H,1-12,17H2/t13-,14+,15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.6824  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647203  Sterimol/B1: 2.49112  Sterimol/B2: 3.84698  Sterimol/B3: 4.07089
  Sterimol/B4: 5.17693  Sterimol/L: 17.0738 
 
 Surface and Volume Properties
  Accessible surface: 524.73  Positive charged surface: 450.448  Negative charged surface: 74.2818  Volume: 279.5
  Hydrophobic surface: 442.133  Hydrophilic surface: 82.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00529241
CHEMBLOCK-ZINC02025430