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PUBCHEM-ZINC03726159

 MMsINC code: MMs03058314
Type: Neutral
Formula: C14H22N2
SMILES:   N1CCN(CC1)C(C)c1ccc(cc1)CC
InChI:   InChI=1/C14H22N2/c1-3-13-4-6-14(7-5-13)12(2)16-10-8-15-9-11-16/h4-7,12,15H,3,8-11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -2.48846  SlogP: 2.31067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107353  Sterimol/B1: 3.24  Sterimol/B2: 3.5003  Sterimol/B3: 3.71309
  Sterimol/B4: 6.26077  Sterimol/L: 14.0115 
 
 Surface and Volume Properties
  Accessible surface: 466.002  Positive charged surface: 362.248  Negative charged surface: 103.754  Volume: 247.5
  Hydrophobic surface: 393.859  Hydrophilic surface: 72.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058315
PUBCHEM-ZINC03726159