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PUBCHEM-ZINC01852857

 MMsINC code: MMs02826720
Type: Neutral
Formula: C14H20N2
SMILES:   n1(cc(c2c1cccc2)CC(N)C(C)C)C
InChI:   InChI=1/C14H20N2/c1-10(2)13(15)8-11-9-16(3)14-7-5-4-6-12(11)14/h4-7,9-10,13H,8,15H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.02593  SlogP: 3.06327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832411  Sterimol/B1: 2.25921  Sterimol/B2: 4.26431  Sterimol/B3: 4.57135
  Sterimol/B4: 5.55149  Sterimol/L: 12.8634 
 
 Surface and Volume Properties
  Accessible surface: 457.637  Positive charged surface: 319.924  Negative charged surface: 133.637  Volume: 241.625
  Hydrophobic surface: 371.222  Hydrophilic surface: 86.415
 
 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


MMs02826721
PUBCHEM-ZINC01852857