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CHEMDIV-ZINC03018330

 MMsINC code: MMs00902596
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)CNC1CCCCC1
InChI:   InChI=1/C15H20N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16-17H,1-3,6-7,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.88642  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641363  Sterimol/B1: 2.56241  Sterimol/B2: 3.24406  Sterimol/B3: 3.3658
  Sterimol/B4: 6.83232  Sterimol/L: 14.5094 
 
 Surface and Volume Properties
  Accessible surface: 475.968  Positive charged surface: 324.939  Negative charged surface: 146.033  Volume: 248.25
  Hydrophobic surface: 409.853  Hydrophilic surface: 66.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00902595
CHEMDIV-ZINC03018330