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IBS-ZINC04027358

 MMsINC code: MMs01875268
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2C3N(CC4CC(=CCC34)C)CCc2c2c1cccc2
InChI:   InChI=1/C19H22N2/c1-12-6-7-14-13(10-12)11-21-9-8-16-15-4-2-3-5-17(15)20-18(16)19(14)21/h2-6,13-14,19-20H,7-11H2,1H3/t13-,14+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.337 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: 0.0641196  Sterimol/B1: 2.675  Sterimol/B2: 3.54183  Sterimol/B3: 4.28911
  Sterimol/B4: 6.52373  Sterimol/L: 15.6417 
 
 Surface and Volume Properties
  Accessible surface: 517.134  Positive charged surface: 368.013  Negative charged surface: 143.381  Volume: 292.25
  Hydrophobic surface: 480.089  Hydrophilic surface: 37.045
 
 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:


MMs01875267
IBS-ZINC04027358