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CHEMBLOCK-ZINC00112930

 MMsINC code: MMs00499805
Type: Neutral
Formula: C20H20N3+
SMILES:   [nH+]1c2c(ccc1NC(Cc1c3c([nH]c1)cccc3)C)cccc2
InChI:   InChI=1/C20H19N3/c1-14(12-16-13-21-19-9-5-3-7-17(16)19)22-20-11-10-15-6-2-4-8-18(15)23-20/h2-11,13-14,21H,12H2,1H3,(H,22,23)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.401 g/mol  logS: -4.50323  SlogP: 4.17827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223355  Sterimol/B1: 2.1169  Sterimol/B2: 2.81701  Sterimol/B3: 5.60471
  Sterimol/B4: 9.9551  Sterimol/L: 12.9088 
 
 Surface and Volume Properties
  Accessible surface: 561.541  Positive charged surface: 348.372  Negative charged surface: 204.408  Volume: 315.375
  Hydrophobic surface: 472.027  Hydrophilic surface: 89.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00499806
CHEMBLOCK-ZINC00112930