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COMGENEX-ZINC00320499

 MMsINC code: MMs01121997
Type: Neutral
Formula: C21H21N4+
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(Nc2c(cccc2C)C)c1-c1ncccc1
InChI:   InChI=1/C21H20N4/c1-14-10-11-18-23-20(17-9-4-5-12-22-17)21(25(18)13-14)24-19-15(2)7-6-8-16(19)3/h4-13,24H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.427 g/mol  logS: -3.96664  SlogP: 4.61224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181268  Sterimol/B1: 3.42878  Sterimol/B2: 3.67465  Sterimol/B3: 5.75812
  Sterimol/B4: 8.00457  Sterimol/L: 13.7966 
 
 Surface and Volume Properties
  Accessible surface: 591.062  Positive charged surface: 380.362  Negative charged surface: 210.701  Volume: 341.375
  Hydrophobic surface: 540.909  Hydrophilic surface: 50.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01121998
COMGENEX-ZINC00320499