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CHEMBRIDGE-ZINC04483020

 MMsINC code: MMs00770214
Type: Neutral
Formula: C23H23N4+
SMILES:   [NH+]1(CCN(\N=C/c2ncccc2)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-10-21-19(8-1)20-9-2-4-11-22(20)23(21)26-13-15-27(16-14-26)25-17-18-7-5-6-12-24-18/h1-12,17,23H,13-16H2/p+1/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -4.49243  SlogP: 2.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13177  Sterimol/B1: 2.77612  Sterimol/B2: 2.77963  Sterimol/B3: 5.70969
  Sterimol/B4: 9.09258  Sterimol/L: 15.855 
 
 Surface and Volume Properties
  Accessible surface: 632.315  Positive charged surface: 426.894  Negative charged surface: 199.537  Volume: 367
  Hydrophobic surface: 587.58  Hydrophilic surface: 44.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00770215
CHEMBRIDGE-ZINC04483020