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CHEMDIV-ZINC00239386

 MMsINC code: MMs00845105
Type: Tautomer
Formula: C17H18N2
SMILES:   n1c2c(n(Cc3ccccc3)c1CCC)cccc2
InChI:   InChI=1/C17H18N2/c1-2-8-17-18-15-11-6-7-12-16(15)19(17)13-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -4.17577  SlogP: 4.30347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131048  Sterimol/B1: 3.40753  Sterimol/B2: 3.51794  Sterimol/B3: 4.85089
  Sterimol/B4: 7.13453  Sterimol/L: 12.6694 
 
 Surface and Volume Properties
  Accessible surface: 492.499  Positive charged surface: 299.765  Negative charged surface: 192.734  Volume: 268
  Hydrophobic surface: 438.297  Hydrophilic surface: 54.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00845104
CHEMDIV-ZINC00239386