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PUBCHEM-ZINC02582575

 MMsINC code: MMs02904327
Type: Neutral
Formula: C14H21N
SMILES:   N1CCCC1c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H21N/c1-14(2,3)12-8-6-11(7-9-12)13-5-4-10-15-13/h6-9,13,15H,4-5,10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.69734  SlogP: 3.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988896  Sterimol/B1: 2.38925  Sterimol/B2: 3.31843  Sterimol/B3: 4.28182
  Sterimol/B4: 4.83643  Sterimol/L: 13.2542 
 
 Surface and Volume Properties
  Accessible surface: 448.915  Positive charged surface: 328.901  Negative charged surface: 120.014  Volume: 232.375
  Hydrophobic surface: 371.154  Hydrophilic surface: 77.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02904328
PUBCHEM-ZINC02582575