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IBS-ZINC04024695

 MMsINC code: MMs01874615
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2C3N(CC4C3CC(=CC4)C)CCc2c2c1cccc2
InChI:   InChI=1/C19H22N2/c1-12-6-7-13-11-21-9-8-15-14-4-2-3-5-17(14)20-18(15)19(21)16(13)10-12/h2-6,13,16,19-20H,7-11H2,1H3/t13-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -2.93342  SlogP: 4.14867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145067  Sterimol/B1: 2.28153  Sterimol/B2: 2.3439  Sterimol/B3: 5.06627
  Sterimol/B4: 7.76435  Sterimol/L: 13.729 
 
 Surface and Volume Properties
  Accessible surface: 512.674  Positive charged surface: 371.112  Negative charged surface: 135.866  Volume: 290.625
  Hydrophobic surface: 476.617  Hydrophilic surface: 36.057
 
 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:


MMs01874614
IBS-ZINC04024695