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PUBCHEM-ZINC03733231

 MMsINC code: MMs03062022
Type: Neutral
Formula: C13H25N
SMILES:   N1CCC(CC)C1CCC1CCCC1
InChI:   InChI=1/C13H25N/c1-2-12-9-10-14-13(12)8-7-11-5-3-4-6-11/h11-14H,2-10H2,1H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -3.62989  SlogP: 3.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10984  Sterimol/B1: 2.51962  Sterimol/B2: 3.33986  Sterimol/B3: 3.65175
  Sterimol/B4: 6.47533  Sterimol/L: 12.9892 
 
 Surface and Volume Properties
  Accessible surface: 451.21  Positive charged surface: 376.343  Negative charged surface: 74.8667  Volume: 231.75
  Hydrophobic surface: 410.503  Hydrophilic surface: 40.707
 
 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


MMs03062023
PUBCHEM-ZINC03733231