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PUBCHEM-ZINC03733464

 MMsINC code: MMs03062249
Type: Neutral
Formula: C16H31N
SMILES:   N1CCC(CC)C1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C16H31N/c1-5-12-10-11-17-15(12)13-6-8-14(9-7-13)16(2,3)4/h12-15,17H,5-11H2,1-4H3/t12-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -4.8621  SlogP: 4.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862699  Sterimol/B1: 2.34266  Sterimol/B2: 3.29848  Sterimol/B3: 3.39272
  Sterimol/B4: 6.6674  Sterimol/L: 13.6938 
 
 Surface and Volume Properties
  Accessible surface: 491.26  Positive charged surface: 385.197  Negative charged surface: 106.064  Volume: 279.875
  Hydrophobic surface: 398.36  Hydrophilic surface: 92.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062250
PUBCHEM-ZINC03733464