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CHEMBRIDGE-ZINC00572660

 MMsINC code: MMs00632587
Type: Tautomer
Formula: C13H18N2
SMILES:   n1c2c(n(C(CC)C)c1CC)cccc2
InChI:   InChI=1/C13H18N2/c1-4-10(3)15-12-9-7-6-8-11(12)14-13(15)5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.74884  SlogP: 3.66517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175134  Sterimol/B1: 2.07233  Sterimol/B2: 2.50998  Sterimol/B3: 4.7039
  Sterimol/B4: 7.28543  Sterimol/L: 11.5087 
 
 Surface and Volume Properties
  Accessible surface: 429.317  Positive charged surface: 276.523  Negative charged surface: 152.794  Volume: 222.375
  Hydrophobic surface: 342.231  Hydrophilic surface: 87.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00632586
CHEMBRIDGE-ZINC00572660