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PUBCHEM-ZINC05649887

 MMsINC code: MMs03336000
Type: Neutral
Formula: C16H30N2
SMILES:   N(CCN(CC)CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H30N2/c1-3-18(4-2)6-5-17-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,17H,3-12H2,1-2H3/t13-,14+,15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.73627  SlogP: 2.8866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109058  Sterimol/B1: 2.51868  Sterimol/B2: 3.63842  Sterimol/B3: 4.21227
  Sterimol/B4: 6.2966  Sterimol/L: 13.5652 
 
 Surface and Volume Properties
  Accessible surface: 512.144  Positive charged surface: 422.134  Negative charged surface: 90.01  Volume: 281.75
  Hydrophobic surface: 453.609  Hydrophilic surface: 58.535
 
 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


MMs03336001
PUBCHEM-ZINC05649887