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PUBCHEM-ZINC03733465

 MMsINC code: MMs03062251
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2211 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: 0.144068  Sterimol/B1: 2.46493  Sterimol/B2: 3.53339  Sterimol/B3: 3.99562
  Sterimol/B4: 6.46819  Sterimol/L: 13.5076 
 
 Surface and Volume Properties
  Accessible surface: 484.164  Positive charged surface: 380.924  Negative charged surface: 103.241  Volume: 276.625
  Hydrophobic surface: 398.195  Hydrophilic surface: 85.969
 
 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


MMs03062252
PUBCHEM-ZINC03733465