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CHEMBRIDGE-ZINC04989508

 MMsINC code: MMs00821779
Type: Neutral
Formula: C16H30N2
SMILES:   N(CCC=1CCCCC=1)C1CCN(CC1)CCC
InChI:   InChI=1/C16H30N2/c1-2-12-18-13-9-16(10-14-18)17-11-8-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.30408  SlogP: 3.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514661  Sterimol/B1: 2.6667  Sterimol/B2: 3.24328  Sterimol/B3: 3.96454
  Sterimol/B4: 5.83216  Sterimol/L: 17.7719 
 
 Surface and Volume Properties
  Accessible surface: 558.557  Positive charged surface: 461.288  Negative charged surface: 97.2693  Volume: 291.375
  Hydrophobic surface: 506.166  Hydrophilic surface: 52.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00821780
CHEMBRIDGE-ZINC04989508