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PUBCHEM-ZINC03619859

 MMsINC code: MMs03023905
Type: Neutral
Formula: C14H21N
SMILES:   N1(CCCCC1)C(C)(C)c1ccccc1
InChI:   InChI=1/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.6649  SlogP: 3.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181447  Sterimol/B1: 2.28908  Sterimol/B2: 2.4393  Sterimol/B3: 4.92001
  Sterimol/B4: 5.98091  Sterimol/L: 11.9775 
 
 Surface and Volume Properties
  Accessible surface: 425.693  Positive charged surface: 297.145  Negative charged surface: 128.548  Volume: 230.875
  Hydrophobic surface: 394.248  Hydrophilic surface: 31.445
 
 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


MMs03023906
PUBCHEM-ZINC03619859