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PUBCHEM-ZINC03634255

 MMsINC code: MMs03028801
Type: Neutral
Formula: C14H21N
SMILES:   N1(CCC(CC1)c1ccccc1)CCC
InChI:   InChI=1/C14H21N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.27372  SlogP: 3.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862364  Sterimol/B1: 3.24255  Sterimol/B2: 3.29357  Sterimol/B3: 3.58813
  Sterimol/B4: 4.16317  Sterimol/L: 15.0968 
 
 Surface and Volume Properties
  Accessible surface: 456.743  Positive charged surface: 336.568  Negative charged surface: 120.175  Volume: 233.25
  Hydrophobic surface: 431.809  Hydrophilic surface: 24.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03028802
PUBCHEM-ZINC03634255