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CHEMBRIDGE-ZINC04196765

 MMsINC code: MMs00765935
Type: Neutral
Formula: C23H22N5+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H21N5/c1-2-8-18(9-3-1)22-19-10-4-5-11-20(19)23(26-25-22)28-16-14-27(15-17-28)21-12-6-7-13-24-21/h1-13H,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.464 g/mol  logS: -5.53061  SlogP: 3.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625955  Sterimol/B1: 2.29028  Sterimol/B2: 3.55088  Sterimol/B3: 3.77147
  Sterimol/B4: 7.10894  Sterimol/L: 20.1616 
 
 Surface and Volume Properties
  Accessible surface: 644.342  Positive charged surface: 412.9  Negative charged surface: 222.114  Volume: 372.25
  Hydrophobic surface: 542.622  Hydrophilic surface: 101.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00765936
CHEMBRIDGE-ZINC04196765