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PUBCHEM-ZINC00207343

 MMsINC code: MMs02639501
Type: Neutral
Formula: C13H20N2
SMILES:   N1(CCN(CC1)C)Cc1ccccc1C
InChI:   InChI=1/C13H20N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-6H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -1.77698  SlogP: 2.00882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151824  Sterimol/B1: 2.12642  Sterimol/B2: 2.64484  Sterimol/B3: 4.45478
  Sterimol/B4: 6.34757  Sterimol/L: 13.156 
 
 Surface and Volume Properties
  Accessible surface: 438.051  Positive charged surface: 343.473  Negative charged surface: 94.5773  Volume: 228.125
  Hydrophobic surface: 428.762  Hydrophilic surface: 9.289
 
 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


MMs02639502
PUBCHEM-ZINC00207343