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IBS-ZINC04026242

 MMsINC code: MMs01874908
Type: Tautomer
Formula: C18H20N2
SMILES:   [nH]1c2C3N(CC4C3CC=CC4)CCc2c2c1cccc2
InChI:   InChI=1/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/t12-,13+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -2.60302  SlogP: 3.75857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703304  Sterimol/B1: 3.04035  Sterimol/B2: 3.90427  Sterimol/B3: 4.32768
  Sterimol/B4: 5.42038  Sterimol/L: 14.3628 
 
 Surface and Volume Properties
  Accessible surface: 489.554  Positive charged surface: 341.365  Negative charged surface: 142.346  Volume: 273.5
  Hydrophobic surface: 439.797  Hydrophilic surface: 49.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01874907
IBS-ZINC04026242