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IBS-ZINC04026702

 MMsINC code: MMs01875042
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2C3N(CC4C3CC=CC4)C(Cc2c2c1cccc2)C
InChI:   InChI=1/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/t12-,13-,14+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -2.93023  SlogP: 4.14707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836004  Sterimol/B1: 2.08718  Sterimol/B2: 2.40887  Sterimol/B3: 4.46045
  Sterimol/B4: 8.11306  Sterimol/L: 14.2386 
 
 Surface and Volume Properties
  Accessible surface: 497.37  Positive charged surface: 345.492  Negative charged surface: 146.445  Volume: 287.875
  Hydrophobic surface: 434.867  Hydrophilic surface: 62.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01875041
IBS-ZINC04026702