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PUBCHEM-ZINC00207554

 MMsINC code: MMs02639549
Type: Neutral
Formula: C14H22N2
SMILES:   N1(CCCN(CC1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C14H22N2/c1-13-5-3-6-14(11-13)12-16-8-4-7-15(2)9-10-16/h3,5-6,11H,4,7-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -1.97875  SlogP: 2.39892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17418  Sterimol/B1: 2.24228  Sterimol/B2: 3.50057  Sterimol/B3: 5.62152
  Sterimol/B4: 5.65109  Sterimol/L: 12.2743 
 
 Surface and Volume Properties
  Accessible surface: 463.682  Positive charged surface: 370.325  Negative charged surface: 93.357  Volume: 244.875
  Hydrophobic surface: 456.639  Hydrophilic surface: 7.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02639550
PUBCHEM-ZINC00207554