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IBS-ZINC05071789

 MMsINC code: MMs01921254
Type: Neutral
Formula: C19H22N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ncccc1)CC
InChI:   InChI=1/C19H21N5/c1-2-23-11-13-24(14-12-23)19-15-7-3-4-8-16(15)21-18(22-19)17-9-5-6-10-20-17/h3-10H,2,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.11896  SlogP: 1.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435999  Sterimol/B1: 2.91141  Sterimol/B2: 3.9889  Sterimol/B3: 4.46844
  Sterimol/B4: 8.34624  Sterimol/L: 17.1047 
 
 Surface and Volume Properties
  Accessible surface: 593.521  Positive charged surface: 433.158  Negative charged surface: 155.938  Volume: 328.75
  Hydrophobic surface: 493.673  Hydrophilic surface: 99.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01921255
IBS-ZINC05071789