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ACDBLOCKS-ZINC04237578

 MMsINC code: MMs00002478
Type: Tautomer
Formula: C20H20N2
SMILES:   n1c2c(cccc2)c(cc1-c1ccccc1)C1NCCCC1
InChI:   InChI=1/C20H20N2/c1-2-8-15(9-3-1)20-14-17(18-11-6-7-13-21-18)16-10-4-5-12-19(16)22-20/h1-5,8-10,12,14,18,21H,6-7,11,13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.86325  SlogP: 4.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501927  Sterimol/B1: 3.21364  Sterimol/B2: 3.27541  Sterimol/B3: 3.36162
  Sterimol/B4: 9.02809  Sterimol/L: 13.9773 
 
 Surface and Volume Properties
  Accessible surface: 541.389  Positive charged surface: 329.294  Negative charged surface: 201.838  Volume: 301.375
  Hydrophobic surface: 507.895  Hydrophilic surface: 33.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00002477
ACDBLOCKS-ZINC04237578