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CHEMBRIDGE-ZINC03877163

 MMsINC code: MMs00755468
Type: Tautomer
Formula: C16H20N2O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/NC1CCC(CC1)C
InChI:   InChI=1/C16H20N2O/c1-11-6-8-12(9-7-11)17-10-14-13-4-2-3-5-15(13)18-16(14)19/h2-5,10-12,17H,6-9H2,1H3,(H,18,19)/b14-10+/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.74483  SlogP: 3.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120773  Sterimol/B1: 2.37418  Sterimol/B2: 2.83405  Sterimol/B3: 5.34348
  Sterimol/B4: 7.08322  Sterimol/L: 12.8792 
 
 Surface and Volume Properties
  Accessible surface: 495.208  Positive charged surface: 321.922  Negative charged surface: 173.287  Volume: 262.125
  Hydrophobic surface: 391.458  Hydrophilic surface: 103.75
 
 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:


MMs00755467
CHEMBRIDGE-ZINC03877163