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PUBCHEM-ZINC03733255

 MMsINC code: MMs03062054
Type: Neutral
Formula: C14H21N
SMILES:   N1CCC(CC)C1c1cc(cc(c1)C)C
InChI:   InChI=1/C14H21N/c1-4-12-5-6-15-14(12)13-8-10(2)7-11(3)9-13/h7-9,12,14-15H,4-6H2,1-3H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.34259  SlogP: 3.45954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287358  Sterimol/B1: 2.42245  Sterimol/B2: 2.98236  Sterimol/B3: 6.03243
  Sterimol/B4: 6.36014  Sterimol/L: 11.6787 
 
 Surface and Volume Properties
  Accessible surface: 442.334  Positive charged surface: 326.134  Negative charged surface: 116.2  Volume: 230.375
  Hydrophobic surface: 398.591  Hydrophilic surface: 43.743
 
 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


MMs03062055
PUBCHEM-ZINC03733255