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CHEMBRIDGE-ZINC04898537

 MMsINC code: MMs00809582
Type: Neutral
Formula: C21H23N4+
SMILES:   [NH+]1(CCN(\N=C\c2cccnc2)CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N4/c1-2-9-21-19(6-1)7-3-8-20(21)17-24-11-13-25(14-12-24)23-16-18-5-4-10-22-15-18/h1-10,15-16H,11-14,17H2/p+1/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -3.66861  SlogP: 2.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638643  Sterimol/B1: 2.9409  Sterimol/B2: 3.22101  Sterimol/B3: 4.33916
  Sterimol/B4: 6.76767  Sterimol/L: 18.4929 
 
 Surface and Volume Properties
  Accessible surface: 619.103  Positive charged surface: 441.621  Negative charged surface: 168.525  Volume: 348
  Hydrophobic surface: 571.282  Hydrophilic surface: 47.821
 
 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


MMs00809583
CHEMBRIDGE-ZINC04898537