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ENAMINE-ZINC03277816

 MMsINC code: MMs01346204
Type: Tautomer
Formula: C18H21N3
SMILES:   [nH]1cc(c2c1cccc2)C(CN)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H21N3/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,11,19H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -2.97104  SlogP: 3.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165508  Sterimol/B1: 2.92186  Sterimol/B2: 3.05442  Sterimol/B3: 5.3345
  Sterimol/B4: 6.70165  Sterimol/L: 15.1123 
 
 Surface and Volume Properties
  Accessible surface: 539.743  Positive charged surface: 384.043  Negative charged surface: 153.117  Volume: 294.5
  Hydrophobic surface: 444.918  Hydrophilic surface: 94.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01346203
ENAMINE-ZINC03277816